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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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-fad26ab1/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ARHGDIB_2-fad26ab1/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: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -359.543323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.543323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.316328 (E_RNA)
where:
Base-Base interactions energy: -254.387
where: short stacking energy: -88.984
Base-Backbone interact. energy: -1.158
local terms energy: -109.906959
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -15.647
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -414.488280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.712221 (E_RNA)
where:
Base-Base interactions energy: -309.068
where: short stacking energy: -104.906
Base-Backbone interact. energy: -0.033
local terms energy: -116.321804
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -23.752
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -27.321
Dist. restrs. and SS energy: 8.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -345.104578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.104578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.943256 (E_RNA)
where:
Base-Base interactions energy: -259.236
where: short stacking energy: -90.021
Base-Backbone interact. energy: -0.457
local terms energy: -97.250328
where:
bonds (distance) C4'-P energy: -18.455
bonds (distance) P-C4' energy: -23.950
flat angles C4'-P-C4' energy: -20.978
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -23.427
Dist. restrs. and SS energy: 11.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -359.177386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.177386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.514851 (E_RNA)
where:
Base-Base interactions energy: -269.539
where: short stacking energy: -99.911
Base-Backbone interact. energy: 0.754
local terms energy: -98.963047
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -24.861
flat angles P-C4'-P energy: -12.560
tors. eta vs tors. theta energy: -20.571
Dist. restrs. and SS energy: 8.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (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: 2
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -431.404576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.404576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.850699 (E_RNA)
where:
Base-Base interactions energy: -326.048
where: short stacking energy: -117.348
Base-Backbone interact. energy: -0.306
local terms energy: -111.064231
where:
bonds (distance) C4'-P energy: -23.123
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -16.015
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -25.928
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -419.815859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.415419 (E_RNA)
where:
Base-Base interactions energy: -309.323
where: short stacking energy: -108.356
Base-Backbone interact. energy: 0.594
local terms energy: -117.685596
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -23.796
Dist. restrs. and SS energy: 6.600 (S_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: 4
Temperature: 1.100000
Total energy: -434.829257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.829257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.412121 (E_RNA)
where:
Base-Base interactions energy: -331.277
where: short stacking energy: -120.704
Base-Backbone interact. energy: -0.068
local terms energy: -105.309686
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -18.421
flat angles C4'-P-C4' energy: -22.100
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: -27.664
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -375.486667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.486667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.963685 (E_RNA)
where:
Base-Base interactions energy: -273.262
where: short stacking energy: -92.769
Base-Backbone interact. energy: -0.498
local terms energy: -108.203353
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -18.154
flat angles P-C4'-P energy: -15.583
tors. eta vs tors. theta energy: -19.796
Dist. restrs. and SS energy: 6.477 (S_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: 4
Temperature: 1.200000
Total energy: -434.264170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.264170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.219444 (E_RNA)
where:
Base-Base interactions energy: -325.198
where: short stacking energy: -121.301
Base-Backbone interact. energy: 0.419
local terms energy: -115.290136
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -26.770
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -30.296
Dist. restrs. and SS energy: 4.955 (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: 8
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -390.634836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.634836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.115171 (E_RNA)
where:
Base-Base interactions energy: -279.090
where: short stacking energy: -99.723
Base-Backbone interact. energy: -0.220
local terms energy: -120.165844
where:
bonds (distance) C4'-P energy: -19.703
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -23.462
flat angles P-C4'-P energy: -25.292
tors. eta vs tors. theta energy: -22.381
Dist. restrs. and SS energy: 6.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -371.612205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.612205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.678597 (E_RNA)
where:
Base-Base interactions energy: -274.533
where: short stacking energy: -99.094
Base-Backbone interact. energy: -0.354
local terms energy: -111.525621
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -24.657
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -23.016
Dist. restrs. and SS energy: 14.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -345.534568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.534568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.646515 (E_RNA)
where:
Base-Base interactions energy: -253.820
where: short stacking energy: -82.639
Base-Backbone interact. energy: -0.755
local terms energy: -98.072179
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -21.014
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -6.556
tors. eta vs tors. theta energy: -23.229
Dist. restrs. and SS energy: 7.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 2
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -425.164801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.616231 (E_RNA)
where:
Base-Base interactions energy: -316.831
where: short stacking energy: -119.768
Base-Backbone interact. energy: -0.654
local terms energy: -111.131549
where:
bonds (distance) C4'-P energy: -20.801
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -19.183
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -24.995
Dist. restrs. and SS energy: 3.451 (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: 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: 4
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -480.044947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.044947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.098053 (E_RNA)
where:
Base-Base interactions energy: -357.579
where: short stacking energy: -132.133
Base-Backbone interact. energy: -0.805
local terms energy: -122.713881
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -20.583
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -34.402
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: 5, replica: 5
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -420.990339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.816334 (E_RNA)
where:
Base-Base interactions energy: -312.988
where: short stacking energy: -113.274
Base-Backbone interact. energy: -0.049
local terms energy: -112.779581
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -9.011
tors. eta vs tors. theta energy: -28.308
Dist. restrs. and SS energy: 4.826 (S_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: 5
Temperature: 1.150000
Total energy: -483.098113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.098113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.358873 (E_RNA)
where:
Base-Base interactions energy: -350.498
where: short stacking energy: -121.592
Base-Backbone interact. energy: -0.625
local terms energy: -133.235609
where:
bonds (distance) C4'-P energy: -19.397
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -25.745
tors. eta vs tors. theta energy: -30.932
Dist. restrs. and SS energy: 1.261 (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: 6
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -387.743236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.743236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.078475 (E_RNA)
where:
Base-Base interactions energy: -281.660
where: short stacking energy: -97.615
Base-Backbone interact. energy: -0.732
local terms energy: -109.686898
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -30.123
flat angles C4'-P-C4' energy: -14.836
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -25.410
Dist. restrs. and SS energy: 4.335 (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: 5
Temperature: 1.250000
Total energy: -419.586518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.586518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.940836 (E_RNA)
where:
Base-Base interactions energy: -302.065
where: short stacking energy: -120.048
Base-Backbone interact. energy: -1.095
local terms energy: -124.914420
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -14.072
tors. eta vs tors. theta energy: -31.495
Dist. restrs. and SS energy: 8.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -425.796466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.796466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.531669 (E_RNA)
where:
Base-Base interactions energy: -315.352
where: short stacking energy: -112.106
Base-Backbone interact. energy: -0.135
local terms energy: -117.193163
where:
bonds (distance) C4'-P energy: -20.686
bonds (distance) P-C4' energy: -29.279
flat angles C4'-P-C4' energy: -21.907
flat angles P-C4'-P energy: -11.430
tors. eta vs tors. theta energy: -33.891
Dist. restrs. and SS energy: 4.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -338.420945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.592156 (E_RNA)
where:
Base-Base interactions energy: -251.242
where: short stacking energy: -81.816
Base-Backbone interact. energy: -0.602
local terms energy: -94.434417
where:
bonds (distance) C4'-P energy: -16.968
bonds (distance) P-C4' energy: -19.058
flat angles C4'-P-C4' energy: -22.126
flat angles P-C4'-P energy: -14.940
tors. eta vs tors. theta energy: -21.342
Dist. restrs. and SS energy: 7.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -452.101557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.101557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.125850 (E_RNA)
where:
Base-Base interactions energy: -327.162
where: short stacking energy: -119.522
Base-Backbone interact. energy: -0.798
local terms energy: -128.166113
where:
bonds (distance) C4'-P energy: -22.320
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -25.536
flat angles P-C4'-P energy: -20.723
tors. eta vs tors. theta energy: -28.240
Dist. restrs. and SS energy: 4.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 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: 4
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -483.718052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.718052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.482668 (E_RNA)
where:
Base-Base interactions energy: -357.999
where: short stacking energy: -123.063
Base-Backbone interact. energy: 1.286
local terms energy: -131.616750
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -32.191
Dist. restrs. and SS energy: 3.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.848 (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: 7
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -496.498376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.498376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.937701 (E_RNA)
where:
Base-Base interactions energy: -369.720
where: short stacking energy: -131.160
Base-Backbone interact. energy: 0.240
local terms energy: -128.457950
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -23.340
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -34.097
Dist. restrs. and SS energy: 1.439 (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: 5
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -424.747528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.747528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.250181 (E_RNA)
where:
Base-Base interactions energy: -316.974
where: short stacking energy: -118.115
Base-Backbone interact. energy: -0.471
local terms energy: -111.805088
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -24.819
flat angles C4'-P-C4' energy: -22.165
flat angles P-C4'-P energy: -17.639
tors. eta vs tors. theta energy: -27.566
Dist. restrs. and SS energy: 4.503 (S_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: -435.039293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.039293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.011296 (E_RNA)
where:
Base-Base interactions energy: -308.522
where: short stacking energy: -123.718
Base-Backbone interact. energy: -0.361
local terms energy: -130.441708
where:
bonds (distance) C4'-P energy: -20.276
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -13.790
tors. eta vs tors. theta energy: -36.977
Dist. restrs. and SS energy: 2.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -412.574064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.574064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.480820 (E_RNA)
where:
Base-Base interactions energy: -299.281
where: short stacking energy: -109.500
Base-Backbone interact. energy: -0.081
local terms energy: -115.119239
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -18.052
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -25.993
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -436.729910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.729910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.025808 (E_RNA)
where:
Base-Base interactions energy: -319.763
where: short stacking energy: -127.953
Base-Backbone interact. energy: -0.033
local terms energy: -121.230005
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -26.326
flat angles P-C4'-P energy: -15.187
tors. eta vs tors. theta energy: -29.338
Dist. restrs. and SS energy: 4.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -370.297381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.297381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.415711 (E_RNA)
where:
Base-Base interactions energy: -278.477
where: short stacking energy: -105.184
Base-Backbone interact. energy: -0.716
local terms energy: -101.630137
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -19.039
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -20.767
Dist. restrs. and SS energy: 8.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -465.422482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.422482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.095228 (E_RNA)
where:
Base-Base interactions energy: -344.628
where: short stacking energy: -128.714
Base-Backbone interact. energy: -0.518
local terms energy: -126.949796
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -16.311
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -33.446
Dist. restrs. and SS energy: 6.673 (S_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: 7
Temperature: 0.950000
Total energy: -489.955556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.955556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.661723 (E_RNA)
where:
Base-Base interactions energy: -354.035
where: short stacking energy: -130.750
Base-Backbone interact. energy: -0.147
local terms energy: -137.891393
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -28.371
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -37.802
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (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: 7
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -520.794673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.794673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.457845 (E_RNA)
where:
Base-Base interactions energy: -381.418
where: short stacking energy: -145.598
Base-Backbone interact. energy: -0.212
local terms energy: -141.828011
where:
bonds (distance) C4'-P energy: -31.447
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -38.658
Dist. restrs. and SS energy: 2.663 (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: 3
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -417.469118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.469118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.691711 (E_RNA)
where:
Base-Base interactions energy: -311.626
where: short stacking energy: -113.430
Base-Backbone interact. energy: -0.226
local terms energy: -114.839602
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -13.405
tors. eta vs tors. theta energy: -24.840
Dist. restrs. and SS energy: 9.223 (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: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -438.833857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.833857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.789250 (E_RNA)
where:
Base-Base interactions energy: -323.227
where: short stacking energy: -110.303
Base-Backbone interact. energy: -0.136
local terms energy: -119.426419
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -11.218
tors. eta vs tors. theta energy: -24.949
Dist. restrs. and SS energy: 3.955 (S_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: 7
Temperature: 1.200000
Total energy: -421.617081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.617081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.140881 (E_RNA)
where:
Base-Base interactions energy: -321.968
where: short stacking energy: -119.204
Base-Backbone interact. energy: 1.714
local terms energy: -108.887282
where:
bonds (distance) C4'-P energy: -20.893
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -18.988
flat angles P-C4'-P energy: -12.893
tors. eta vs tors. theta energy: -27.944
Dist. restrs. and SS energy: 7.524 (S_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: -446.158275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.158275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.593168 (E_RNA)
where:
Base-Base interactions energy: -325.609
where: short stacking energy: -119.918
Base-Backbone interact. energy: -0.713
local terms energy: -124.270787
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -24.271
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -31.223
Dist. restrs. and SS energy: 4.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -429.512224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.512224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.127195 (E_RNA)
where:
Base-Base interactions energy: -316.018
where: short stacking energy: -117.296
Base-Backbone interact. energy: -0.097
local terms energy: -118.660216
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -11.911
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -34.367
Dist. restrs. and SS energy: 4.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -380.275148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.275148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.250261 (E_RNA)
where:
Base-Base interactions energy: -271.465
where: short stacking energy: -105.450
Base-Backbone interact. energy: -0.225
local terms energy: -118.559785
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -22.803
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -25.876
Dist. restrs. and SS energy: 9.975 (S_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: 8
Temperature: 0.900000
Total energy: -494.579435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.579435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.515108 (E_RNA)
where:
Base-Base interactions energy: -354.269
where: short stacking energy: -128.473
Base-Backbone interact. energy: -0.120
local terms energy: -143.779871
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -33.475
flat angles C4'-P-C4' energy: -27.821
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -38.511
Dist. restrs. and SS energy: 2.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -450.841434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.841434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.030758 (E_RNA)
where:
Base-Base interactions energy: -332.699
where: short stacking energy: -114.954
Base-Backbone interact. energy: -0.579
local terms energy: -120.752702
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -24.178
flat angles C4'-P-C4' energy: -23.638
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -26.290
Dist. restrs. and SS energy: 3.189 (S_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: 8
Temperature: 1.000000
Total energy: -547.482018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.482018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.969039 (E_RNA)
where:
Base-Base interactions energy: -400.262
where: short stacking energy: -152.598
Base-Backbone interact. energy: 0.294
local terms energy: -149.285668
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -41.899
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (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: -445.109500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.109500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.914602 (E_RNA)
where:
Base-Base interactions energy: -316.680
where: short stacking energy: -121.018
Base-Backbone interact. energy: 3.305
local terms energy: -136.539613
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -25.118
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -34.231
Dist. restrs. and SS energy: 4.805 (S_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: 8
Temperature: 1.150000
Total energy: -427.723905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.700110 (E_RNA)
where:
Base-Base interactions energy: -316.228
where: short stacking energy: -100.030
Base-Backbone interact. energy: -0.071
local terms energy: -115.401531
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -27.567
flat angles C4'-P-C4' energy: -16.830
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -29.221
Dist. restrs. and SS energy: 3.976 (S_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: -427.739547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.739547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.823510 (E_RNA)
where:
Base-Base interactions energy: -326.423
where: short stacking energy: -130.496
Base-Backbone interact. energy: -0.393
local terms energy: -107.008179
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -15.207
flat angles C4'-P-C4' energy: -21.795
flat angles P-C4'-P energy: -15.988
tors. eta vs tors. theta energy: -34.596
Dist. restrs. and SS energy: 6.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -440.256777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.256777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.956179 (E_RNA)
where:
Base-Base interactions energy: -339.215
where: short stacking energy: -121.034
Base-Backbone interact. energy: -0.225
local terms energy: -103.516501
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -19.785
flat angles P-C4'-P energy: -7.605
tors. eta vs tors. theta energy: -26.803
Dist. restrs. and SS energy: 2.699 (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: 8
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -422.932931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.932931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.341296 (E_RNA)
where:
Base-Base interactions energy: -308.515
where: short stacking energy: -119.821
Base-Backbone interact. energy: -0.153
local terms energy: -117.672716
where:
bonds (distance) C4'-P energy: -15.969
bonds (distance) P-C4' energy: -21.914
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -32.790
Dist. restrs. and SS energy: 3.408 (S_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: -393.580727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.580727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.055644 (E_RNA)
where:
Base-Base interactions energy: -292.715
where: short stacking energy: -107.480
Base-Backbone interact. energy: -0.558
local terms energy: -109.782658
where:
bonds (distance) C4'-P energy: -21.048
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -25.338
flat angles P-C4'-P energy: -7.449
tors. eta vs tors. theta energy: -30.490
Dist. restrs. and SS energy: 9.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -516.750326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.750326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.257091 (E_RNA)
where:
Base-Base interactions energy: -373.507
where: short stacking energy: -137.359
Base-Backbone interact. energy: -0.205
local terms energy: -146.545128
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -20.933
tors. eta vs tors. theta energy: -41.227
Dist. restrs. and SS energy: 3.507 (S_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: 9
Temperature: 0.950000
Total energy: -563.337566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.337566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.213929 (E_RNA)
where:
Base-Base interactions energy: -410.654
where: short stacking energy: -157.361
Base-Backbone interact. energy: -0.168
local terms energy: -153.392108
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -31.613
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -42.042
Dist. restrs. and SS energy: 0.876 (S_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: 9
Temperature: 1.000000
Total energy: -429.301704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.301704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.493172 (E_RNA)
where:
Base-Base interactions energy: -320.151
where: short stacking energy: -116.489
Base-Backbone interact. energy: -0.321
local terms energy: -114.658544
where:
bonds (distance) C4'-P energy: -25.123
bonds (distance) P-C4' energy: -33.035
flat angles C4'-P-C4' energy: -18.134
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -24.093
Dist. restrs. and SS energy: 5.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -465.014731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.014731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.085676 (E_RNA)
where:
Base-Base interactions energy: -332.825
where: short stacking energy: -128.268
Base-Backbone interact. energy: 0.404
local terms energy: -138.664680
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -24.437
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -33.385
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: 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: 3
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -431.763802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.763802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.912085 (E_RNA)
where:
Base-Base interactions energy: -319.492
where: short stacking energy: -119.499
Base-Backbone interact. energy: 0.402
local terms energy: -121.822490
where:
bonds (distance) C4'-P energy: -22.478
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -26.777
Dist. restrs. and SS energy: 9.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -453.310927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.310927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.491571 (E_RNA)
where:
Base-Base interactions energy: -327.065
where: short stacking energy: -118.051
Base-Backbone interact. energy: -0.676
local terms energy: -133.749725
where:
bonds (distance) C4'-P energy: -25.800
bonds (distance) P-C4' energy: -33.207
flat angles C4'-P-C4' energy: -25.822
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -28.677
Dist. restrs. and SS energy: 8.181 (S_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: 9
Temperature: 1.250000
Total energy: -443.833910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.833910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.056656 (E_RNA)
where:
Base-Base interactions energy: -334.052
where: short stacking energy: -124.912
Base-Backbone interact. energy: -0.113
local terms energy: -114.891800
where:
bonds (distance) C4'-P energy: -15.322
bonds (distance) P-C4' energy: -26.379
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -26.489
Dist. restrs. and SS energy: 5.223 (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: 8
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -432.158500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.158500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.705128 (E_RNA)
where:
Base-Base interactions energy: -313.678
where: short stacking energy: -116.141
Base-Backbone interact. energy: -0.130
local terms energy: -119.896757
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -22.619
flat angles P-C4'-P energy: -16.351
tors. eta vs tors. theta energy: -31.247
Dist. restrs. and SS energy: 1.547 (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: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -404.784099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.784099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.254014 (E_RNA)
where:
Base-Base interactions energy: -298.105
where: short stacking energy: -113.746
Base-Backbone interact. energy: -0.175
local terms energy: -115.974299
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -6.495
tors. eta vs tors. theta energy: -33.853
Dist. restrs. and SS energy: 9.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -566.401621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.401621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.291768 (E_RNA)
where:
Base-Base interactions energy: -421.502
where: short stacking energy: -166.044
Base-Backbone interact. energy: -0.071
local terms energy: -145.718850
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -22.147
tors. eta vs tors. theta energy: -41.688
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: 2, replica: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -499.799717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.799717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.416121 (E_RNA)
where:
Base-Base interactions energy: -373.609
where: short stacking energy: -141.649
Base-Backbone interact. energy: -0.098
local terms energy: -128.708735
where:
bonds (distance) C4'-P energy: -20.265
bonds (distance) P-C4' energy: -19.697
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -38.046
Dist. restrs. and SS energy: 2.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -481.977002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.977002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.971741 (E_RNA)
where:
Base-Base interactions energy: -344.132
where: short stacking energy: -127.288
Base-Backbone interact. energy: 2.481
local terms energy: -143.242139
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -32.527
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -399.473931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.473931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.904133 (E_RNA)
where:
Base-Base interactions energy: -294.336
where: short stacking energy: -94.308
Base-Backbone interact. energy: -0.199
local terms energy: -110.546027
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -14.396
tors. eta vs tors. theta energy: -20.319
Dist. restrs. and SS energy: 5.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -445.307139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.307139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.317242 (E_RNA)
where:
Base-Base interactions energy: -326.984
where: short stacking energy: -123.989
Base-Backbone interact. energy: -0.609
local terms energy: -126.723907
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -22.910
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -30.843
Dist. restrs. and SS energy: 9.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 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: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -471.078271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.078271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.435646 (E_RNA)
where:
Base-Base interactions energy: -349.445
where: short stacking energy: -128.341
Base-Backbone interact. energy: -0.192
local terms energy: -125.798257
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -20.897
flat angles C4'-P-C4' energy: -25.332
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -34.724
Dist. restrs. and SS energy: 4.357 (S_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: -428.140960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.140960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.837420 (E_RNA)
where:
Base-Base interactions energy: -314.773
where: short stacking energy: -114.327
Base-Backbone interact. energy: 2.506
local terms energy: -119.570431
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -17.168
tors. eta vs tors. theta energy: -27.489
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -436.087259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.087259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.292463 (E_RNA)
where:
Base-Base interactions energy: -323.329
where: short stacking energy: -129.743
Base-Backbone interact. energy: -0.036
local terms energy: -119.927377
where:
bonds (distance) C4'-P energy: -19.668
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -34.456
Dist. restrs. and SS energy: 7.205 (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: 10
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -404.440190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.440190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.500173 (E_RNA)
where:
Base-Base interactions energy: -296.674
where: short stacking energy: -121.320
Base-Backbone interact. energy: 4.556
local terms energy: -122.381533
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -20.975
flat angles C4'-P-C4' energy: -26.813
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -30.619
Dist. restrs. and SS energy: 10.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -575.213079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.213079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.939315 (E_RNA)
where:
Base-Base interactions energy: -423.336
where: short stacking energy: -160.784
Base-Backbone interact. energy: -0.090
local terms energy: -152.512822
where:
bonds (distance) C4'-P energy: -22.426
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -44.500
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -508.027758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.027758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.339834 (E_RNA)
where:
Base-Base interactions energy: -374.217
where: short stacking energy: -135.097
Base-Backbone interact. energy: 0.780
local terms energy: -137.614568
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -40.309
Dist. restrs. and SS energy: 2.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -472.991656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.991656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.888456 (E_RNA)
where:
Base-Base interactions energy: -353.454
where: short stacking energy: -126.639
Base-Backbone interact. energy: 2.822
local terms energy: -124.256990
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -28.789
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -31.953
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: 4, replica: 3
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -466.415150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.415150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.209846 (E_RNA)
where:
Base-Base interactions energy: -343.638
where: short stacking energy: -122.486
Base-Backbone interact. energy: -0.249
local terms energy: -130.322351
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -30.912
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -30.363
Dist. restrs. and SS energy: 7.795 (S_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: 11
Temperature: 1.100000
Total energy: -405.731551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.731551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.590169 (E_RNA)
where:
Base-Base interactions energy: -293.512
where: short stacking energy: -102.488
Base-Backbone interact. energy: -0.531
local terms energy: -115.547181
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -19.668
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -477.709713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.709713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.674498 (E_RNA)
where:
Base-Base interactions energy: -358.894
where: short stacking energy: -133.278
Base-Backbone interact. energy: -0.379
local terms energy: -122.401855
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -21.010
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -30.982
Dist. restrs. and SS energy: 3.965 (S_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: 6
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -461.696440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.696440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.729633 (E_RNA)
where:
Base-Base interactions energy: -347.189
where: short stacking energy: -122.331
Base-Backbone interact. energy: 0.308
local terms energy: -116.880559
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -19.961
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -30.711
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -455.625629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.625629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.466160 (E_RNA)
where:
Base-Base interactions energy: -338.423
where: short stacking energy: -121.669
Base-Backbone interact. energy: 0.387
local terms energy: -120.728925
where:
bonds (distance) C4'-P energy: -24.349
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -22.048
flat angles P-C4'-P energy: -16.345
tors. eta vs tors. theta energy: -33.763
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -450.442616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.442616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.202623 (E_RNA)
where:
Base-Base interactions energy: -348.589
where: short stacking energy: -126.190
Base-Backbone interact. energy: -0.529
local terms energy: -103.173841
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -11.553
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -35.571
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -571.240353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.240353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.932404 (E_RNA)
where:
Base-Base interactions energy: -417.955
where: short stacking energy: -156.602
Base-Backbone interact. energy: -0.020
local terms energy: -154.770733
where:
bonds (distance) C4'-P energy: -32.843
bonds (distance) P-C4' energy: -24.100
flat angles C4'-P-C4' energy: -29.055
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -44.895
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -512.591162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.591162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.303506 (E_RNA)
where:
Base-Base interactions energy: -375.548
where: short stacking energy: -139.406
Base-Backbone interact. energy: 0.470
local terms energy: -141.225235
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -13.613
tors. eta vs tors. theta energy: -38.783
Dist. restrs. and SS energy: 3.712 (S_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: 12
Temperature: 1.000000
Total energy: -480.498868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.498868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.598858 (E_RNA)
where:
Base-Base interactions energy: -346.483
where: short stacking energy: -127.390
Base-Backbone interact. energy: 0.044
local terms energy: -137.159629
where:
bonds (distance) C4'-P energy: -31.697
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -28.238
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -31.736
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: 4, replica: 9
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -466.903740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.903740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.823148 (E_RNA)
where:
Base-Base interactions energy: -325.790
where: short stacking energy: -120.084
Base-Backbone interact. energy: -1.128
local terms energy: -143.905134
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -34.753
Dist. restrs. and SS energy: 3.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -489.152663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.152663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.263096 (E_RNA)
where:
Base-Base interactions energy: -356.845
where: short stacking energy: -131.276
Base-Backbone interact. energy: 0.381
local terms energy: -133.799331
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -18.125
tors. eta vs tors. theta energy: -36.028
Dist. restrs. and SS energy: 1.110 (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: 2
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -393.774869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.774869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.185504 (E_RNA)
where:
Base-Base interactions energy: -292.619
where: short stacking energy: -97.993
Base-Backbone interact. energy: 2.947
local terms energy: -107.512837
where:
bonds (distance) C4'-P energy: -21.129
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -26.636
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: -24.802
Dist. restrs. and SS energy: 3.411 (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: 12
Temperature: 1.200000
Total energy: -441.691074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.691074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.808743 (E_RNA)
where:
Base-Base interactions energy: -327.766
where: short stacking energy: -127.780
Base-Backbone interact. energy: -0.156
local terms energy: -118.565625
where:
bonds (distance) C4'-P energy: -18.074
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -28.650
Dist. restrs. and SS energy: 4.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -459.905093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.905093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.236043 (E_RNA)
where:
Base-Base interactions energy: -343.132
where: short stacking energy: -123.986
Base-Backbone interact. energy: 1.294
local terms energy: -118.398525
where:
bonds (distance) C4'-P energy: -19.666
bonds (distance) P-C4' energy: -13.524
flat angles C4'-P-C4' energy: -27.947
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -34.574
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: 9, replica: 10
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -475.863135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.863135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.030219 (E_RNA)
where:
Base-Base interactions energy: -345.690
where: short stacking energy: -127.972
Base-Backbone interact. energy: -0.320
local terms energy: -130.019529
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -36.199
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: 10, replica: 8
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -446.802409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.179044 (E_RNA)
where:
Base-Base interactions energy: -331.094
where: short stacking energy: -120.236
Base-Backbone interact. energy: -0.156
local terms energy: -125.176569
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -23.557
flat angles P-C4'-P energy: -15.099
tors. eta vs tors. theta energy: -30.965
Dist. restrs. and SS energy: 9.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -576.259888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.259888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.545948 (E_RNA)
where:
Base-Base interactions energy: -422.626
where: short stacking energy: -161.835
Base-Backbone interact. energy: -0.162
local terms energy: -154.758241
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -27.347
tors. eta vs tors. theta energy: -45.926
Dist. restrs. and SS energy: 1.286 (S_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: 13
Temperature: 0.950000
Total energy: -504.703263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.703263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.997713 (E_RNA)
where:
Base-Base interactions energy: -358.025
where: short stacking energy: -139.012
Base-Backbone interact. energy: 0.308
local terms energy: -150.281036
where:
bonds (distance) C4'-P energy: -31.220
bonds (distance) P-C4' energy: -33.345
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -17.981
tors. eta vs tors. theta energy: -38.153
Dist. restrs. and SS energy: 3.294 (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: 13
Temperature: 1.000000
Total energy: -497.244306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.244306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.165010 (E_RNA)
where:
Base-Base interactions energy: -363.911
where: short stacking energy: -131.865
Base-Backbone interact. energy: 0.268
local terms energy: -136.522834
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -20.654
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -34.870
Dist. restrs. and SS energy: 2.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -511.746378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.746378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.043549 (E_RNA)
where:
Base-Base interactions energy: -376.111
where: short stacking energy: -141.270
Base-Backbone interact. energy: 0.673
local terms energy: -137.605500
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -26.748
flat angles C4'-P-C4' energy: -26.523
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -36.572
Dist. restrs. and SS energy: 1.297 (S_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: 13
Temperature: 1.100000
Total energy: -458.330917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.330917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.905162 (E_RNA)
where:
Base-Base interactions energy: -326.311
where: short stacking energy: -122.501
Base-Backbone interact. energy: -0.639
local terms energy: -133.955338
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -28.595
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -33.194
Dist. restrs. and SS energy: 2.574 (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: 6
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -435.779777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.779777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.996455 (E_RNA)
where:
Base-Base interactions energy: -310.118
where: short stacking energy: -118.684
Base-Backbone interact. energy: -0.426
local terms energy: -131.452736
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -23.885
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -34.383
Dist. restrs. and SS energy: 6.217 (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: 2
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -374.451280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.451280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.888171 (E_RNA)
where:
Base-Base interactions energy: -277.292
where: short stacking energy: -91.989
Base-Backbone interact. energy: -0.280
local terms energy: -102.315482
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -17.407
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: -17.899
Dist. restrs. and SS energy: 5.437 (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: 13
Temperature: 1.250000
Total energy: -505.561609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.897824 (E_RNA)
where:
Base-Base interactions energy: -374.493
where: short stacking energy: -143.631
Base-Backbone interact. energy: -0.073
local terms energy: -131.489364
where:
bonds (distance) C4'-P energy: -30.131
bonds (distance) P-C4' energy: -15.189
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -38.514
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -439.823050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.823050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.198362 (E_RNA)
where:
Base-Base interactions energy: -331.487
where: short stacking energy: -125.210
Base-Backbone interact. energy: 1.187
local terms energy: -112.898782
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -18.635
flat angles P-C4'-P energy: -15.711
tors. eta vs tors. theta energy: -31.956
Dist. restrs. and SS energy: 3.375 (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: 8
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -445.271242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.271242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.940198 (E_RNA)
where:
Base-Base interactions energy: -344.285
where: short stacking energy: -128.844
Base-Backbone interact. energy: -0.384
local terms energy: -102.271430
where:
bonds (distance) C4'-P energy: -22.812
bonds (distance) P-C4' energy: -18.175
flat angles C4'-P-C4' energy: -17.047
flat angles P-C4'-P energy: -11.184
tors. eta vs tors. theta energy: -33.053
Dist. restrs. and SS energy: 1.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -574.833456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.833456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.671611 (E_RNA)
where:
Base-Base interactions energy: -419.541
where: short stacking energy: -150.631
Base-Backbone interact. energy: -0.103
local terms energy: -156.028078
where:
bonds (distance) C4'-P energy: -22.681
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -34.843
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -502.310480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.310480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.006212 (E_RNA)
where:
Base-Base interactions energy: -370.156
where: short stacking energy: -144.937
Base-Backbone interact. energy: -0.621
local terms energy: -135.228453
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -29.461
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -16.058
tors. eta vs tors. theta energy: -31.896
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -510.243314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.243314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.645835 (E_RNA)
where:
Base-Base interactions energy: -368.276
where: short stacking energy: -141.107
Base-Backbone interact. energy: -1.282
local terms energy: -142.088391
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -39.449
Dist. restrs. and SS energy: 1.403 (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: 3
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -484.888563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.888563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.033816 (E_RNA)
where:
Base-Base interactions energy: -357.878
where: short stacking energy: -132.203
Base-Backbone interact. energy: 3.647
local terms energy: -136.033224
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -35.214
Dist. restrs. and SS energy: 5.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -537.016513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.016513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.332088 (E_RNA)
where:
Base-Base interactions energy: -391.811
where: short stacking energy: -148.108
Base-Backbone interact. energy: -0.008
local terms energy: -145.513638
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -24.101
tors. eta vs tors. theta energy: -41.065
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: 14
Temperature: 1.150000
Total energy: -472.469825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.469825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.304127 (E_RNA)
where:
Base-Base interactions energy: -354.190
where: short stacking energy: -128.580
Base-Backbone interact. energy: 0.808
local terms energy: -121.921364
where:
bonds (distance) C4'-P energy: -21.396
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -14.566
tors. eta vs tors. theta energy: -33.598
Dist. restrs. and SS energy: 2.834 (S_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: 14
Temperature: 1.200000
Total energy: -525.825031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.825031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.390226 (E_RNA)
where:
Base-Base interactions energy: -389.335
where: short stacking energy: -145.523
Base-Backbone interact. energy: 0.301
local terms energy: -137.355771
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -41.120
Dist. restrs. and SS energy: 0.565 (S_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: 14
Temperature: 1.250000
Total energy: -368.854137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.854137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.406261 (E_RNA)
where:
Base-Base interactions energy: -268.412
where: short stacking energy: -96.994
Base-Backbone interact. energy: -0.853
local terms energy: -105.140754
where:
bonds (distance) C4'-P energy: -13.665
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -20.533
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -25.499
Dist. restrs. and SS energy: 5.552 (S_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: 14
Temperature: 1.300000
Total energy: -456.659786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.659786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.706246 (E_RNA)
where:
Base-Base interactions energy: -335.113
where: short stacking energy: -124.240
Base-Backbone interact. energy: 0.469
local terms energy: -128.286789
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -27.697
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -32.726
Dist. restrs. and SS energy: 6.046 (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: 14
Temperature: 1.350000
Total energy: -458.782936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.782936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.213393 (E_RNA)
where:
Base-Base interactions energy: -346.091
where: short stacking energy: -131.542
Base-Backbone interact. energy: 2.302
local terms energy: -115.424350
where:
bonds (distance) C4'-P energy: -19.727
bonds (distance) P-C4' energy: -20.427
flat angles C4'-P-C4' energy: -23.359
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -34.420
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: 1, replica: 7
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -572.861568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.861568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.032154 (E_RNA)
where:
Base-Base interactions energy: -409.726
where: short stacking energy: -152.769
Base-Backbone interact. energy: -0.638
local terms energy: -163.668393
where:
bonds (distance) C4'-P energy: -31.392
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -25.828
tors. eta vs tors. theta energy: -42.810
Dist. restrs. and SS energy: 1.171 (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: 5
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -527.603210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.603210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.587122 (E_RNA)
where:
Base-Base interactions energy: -382.929
where: short stacking energy: -143.959
Base-Backbone interact. energy: -0.557
local terms energy: -145.100696
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -27.182
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -37.474
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: 3, replica: 4
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -505.478106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.478106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.165379 (E_RNA)
where:
Base-Base interactions energy: -367.194
where: short stacking energy: -144.738
Base-Backbone interact. energy: -0.104
local terms energy: -141.868010
where:
bonds (distance) C4'-P energy: -25.674
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -24.257
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -38.494
Dist. restrs. and SS energy: 3.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -558.990499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.990499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.300710 (E_RNA)
where:
Base-Base interactions energy: -415.140
where: short stacking energy: -163.960
Base-Backbone interact. energy: -0.169
local terms energy: -143.992220
where:
bonds (distance) C4'-P energy: -21.661
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -47.535
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: 3
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -485.225989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.225989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.996729 (E_RNA)
where:
Base-Base interactions energy: -360.867
where: short stacking energy: -134.942
Base-Backbone interact. energy: -0.959
local terms energy: -128.170701
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -25.935
flat angles P-C4'-P energy: -12.969
tors. eta vs tors. theta energy: -36.694
Dist. restrs. and SS energy: 4.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -533.801750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.801750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.257050 (E_RNA)
where:
Base-Base interactions energy: -397.396
where: short stacking energy: -152.087
Base-Backbone interact. energy: -0.041
local terms energy: -136.820561
where:
bonds (distance) C4'-P energy: -19.514
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -40.385
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: 7, replica: 9
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -450.296812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.296812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.341304 (E_RNA)
where:
Base-Base interactions energy: -333.135
where: short stacking energy: -124.992
Base-Backbone interact. energy: 0.853
local terms energy: -121.058776
where:
bonds (distance) C4'-P energy: -26.340
bonds (distance) P-C4' energy: -14.603
flat angles C4'-P-C4' energy: -28.962
flat angles P-C4'-P energy: -20.116
tors. eta vs tors. theta energy: -31.038
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -479.204214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.204214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.014618 (E_RNA)
where:
Base-Base interactions energy: -351.895
where: short stacking energy: -136.343
Base-Backbone interact. energy: -0.221
local terms energy: -134.983449
where:
bonds (distance) C4'-P energy: -25.133
bonds (distance) P-C4' energy: -25.375
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -34.325
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.084 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -359.019084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.019084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.333117 (E_RNA)
where:
Base-Base interactions energy: -263.553
where: short stacking energy: -92.279
Base-Backbone interact. energy: 0.670
local terms energy: -107.450362
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -25.125
flat angles C4'-P-C4' energy: -22.431
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -24.161
Dist. restrs. and SS energy: 11.314 (S_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: 15
Temperature: 1.350000
Total energy: -473.556784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.556784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.004248 (E_RNA)
where:
Base-Base interactions energy: -348.428
where: short stacking energy: -135.010
Base-Backbone interact. energy: -0.036
local terms energy: -127.540106
where:
bonds (distance) C4'-P energy: -14.816
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -34.115
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -569.301257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.301257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.823924 (E_RNA)
where:
Base-Base interactions energy: -412.048
where: short stacking energy: -163.221
Base-Backbone interact. energy: 0.209
local terms energy: -157.985149
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -32.888
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -43.826
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: 2, replica: 5
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -514.600801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.600801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.466302 (E_RNA)
where:
Base-Base interactions energy: -384.257
where: short stacking energy: -140.954
Base-Backbone interact. energy: -0.110
local terms energy: -131.099264
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -20.448
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -36.507
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -576.826316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.826316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.959262 (E_RNA)
where:
Base-Base interactions energy: -426.380
where: short stacking energy: -166.346
Base-Backbone interact. energy: -0.264
local terms energy: -150.314881
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -47.541
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: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -490.734105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.734105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.957839 (E_RNA)
where:
Base-Base interactions energy: -369.206
where: short stacking energy: -140.890
Base-Backbone interact. energy: -0.064
local terms energy: -124.687746
where:
bonds (distance) C4'-P energy: -26.713
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -16.375
tors. eta vs tors. theta energy: -36.595
Dist. restrs. and SS energy: 3.224 (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: 16
Temperature: 1.100000
Total energy: -546.672582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.672582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.117012 (E_RNA)
where:
Base-Base interactions energy: -403.249
where: short stacking energy: -165.963
Base-Backbone interact. energy: -0.003
local terms energy: -143.865198
where:
bonds (distance) C4'-P energy: -22.629
bonds (distance) P-C4' energy: -23.771
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -47.359
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: 6, replica: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -469.168770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.168770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.050453 (E_RNA)
where:
Base-Base interactions energy: -353.198
where: short stacking energy: -128.000
Base-Backbone interact. energy: 1.777
local terms energy: -122.629064
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -21.151
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -34.818
Dist. restrs. and SS energy: 4.882 (S_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: -497.285439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.285439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.239856 (E_RNA)
where:
Base-Base interactions energy: -361.618
where: short stacking energy: -131.044
Base-Backbone interact. energy: -1.261
local terms energy: -136.991671
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -37.888
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -441.946031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.946031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.240726 (E_RNA)
where:
Base-Base interactions energy: -325.589
where: short stacking energy: -118.964
Base-Backbone interact. energy: 1.059
local terms energy: -120.710231
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -20.465
flat angles C4'-P-C4' energy: -28.192
flat angles P-C4'-P energy: -18.490
tors. eta vs tors. theta energy: -31.573
Dist. restrs. and SS energy: 3.295 (S_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: 16
Temperature: 1.300000
Total energy: -463.853753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.853753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.084884 (E_RNA)
where:
Base-Base interactions energy: -340.872
where: short stacking energy: -135.652
Base-Backbone interact. energy: -0.023
local terms energy: -126.189671
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -28.128
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -35.331
Dist. restrs. and SS energy: 3.231 (S_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: -333.283514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.283514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.807540 (E_RNA)
where:
Base-Base interactions energy: -249.891
where: short stacking energy: -86.940
Base-Backbone interact. energy: 1.893
local terms energy: -97.031065
where:
bonds (distance) C4'-P energy: -20.882
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -19.146
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -19.809
Dist. restrs. and SS energy: 11.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -575.443581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.443581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.723495 (E_RNA)
where:
Base-Base interactions energy: -422.489
where: short stacking energy: -159.374
Base-Backbone interact. energy: -0.059
local terms energy: -153.357802
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -42.132
Dist. restrs. and SS energy: 0.280 (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: 6
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -578.379487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.379487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.392378 (E_RNA)
where:
Base-Base interactions energy: -421.908
where: short stacking energy: -165.202
Base-Backbone interact. energy: -0.002
local terms energy: -156.482325
where:
bonds (distance) C4'-P energy: -22.625
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -48.625
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: 5
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -505.848373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.848373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.182345 (E_RNA)
where:
Base-Base interactions energy: -369.067
where: short stacking energy: -140.222
Base-Backbone interact. energy: -0.664
local terms energy: -138.451830
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -28.214
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -17.940
tors. eta vs tors. theta energy: -36.484
Dist. restrs. and SS energy: 2.334 (S_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: 17
Temperature: 1.050000
Total energy: -568.683840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.683840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.398847 (E_RNA)
where:
Base-Base interactions energy: -413.755
where: short stacking energy: -169.480
Base-Backbone interact. energy: -0.000
local terms energy: -155.643898
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -24.437
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -50.963
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: 5, replica: 4
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -476.918103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.918103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.690209 (E_RNA)
where:
Base-Base interactions energy: -342.486
where: short stacking energy: -126.941
Base-Backbone interact. energy: 0.488
local terms energy: -136.692105
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -24.231
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -33.106
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -515.936628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.936628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.246853 (E_RNA)
where:
Base-Base interactions energy: -380.470
where: short stacking energy: -147.198
Base-Backbone interact. energy: -0.084
local terms energy: -135.876174
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -25.571
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -41.011
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -467.616272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.616272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.664141 (E_RNA)
where:
Base-Base interactions energy: -357.537
where: short stacking energy: -133.993
Base-Backbone interact. energy: 2.363
local terms energy: -114.489860
where:
bonds (distance) C4'-P energy: -21.055
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -16.084
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -33.739
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: 8, replica: 1
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -495.371027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.371027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.052493 (E_RNA)
where:
Base-Base interactions energy: -360.113
where: short stacking energy: -128.751
Base-Backbone interact. energy: 0.747
local terms energy: -136.686708
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -31.521
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: 9, replica: 9
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -449.067441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.209564 (E_RNA)
where:
Base-Base interactions energy: -344.211
where: short stacking energy: -133.857
Base-Backbone interact. energy: 1.155
local terms energy: -108.153230
where:
bonds (distance) C4'-P energy: -11.590
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -15.087
flat angles P-C4'-P energy: -15.754
tors. eta vs tors. theta energy: -34.545
Dist. restrs. and SS energy: 2.142 (S_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: -346.540957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.540957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.408415 (E_RNA)
where:
Base-Base interactions energy: -261.135
where: short stacking energy: -86.721
Base-Backbone interact. energy: 0.446
local terms energy: -98.745403
where:
bonds (distance) C4'-P energy: -20.704
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -19.567
flat angles P-C4'-P energy: -9.201
tors. eta vs tors. theta energy: -19.099
Dist. restrs. and SS energy: 12.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -573.534978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.534978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.110098 (E_RNA)
where:
Base-Base interactions energy: -418.522
where: short stacking energy: -155.424
Base-Backbone interact. energy: -0.007
local terms energy: -155.710242
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -44.844
Dist. restrs. and SS energy: 0.575 (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: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -576.697883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.697883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.180479 (E_RNA)
where:
Base-Base interactions energy: -418.014
where: short stacking energy: -169.121
Base-Backbone interact. energy: -0.010
local terms energy: -159.155896
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -49.214
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: 10
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -569.086774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.086774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.173407 (E_RNA)
where:
Base-Base interactions energy: -411.196
where: short stacking energy: -157.648
Base-Backbone interact. energy: -0.032
local terms energy: -157.945708
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -508.730711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.730711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.810127 (E_RNA)
where:
Base-Base interactions energy: -371.730
where: short stacking energy: -142.155
Base-Backbone interact. energy: -0.344
local terms energy: -139.736311
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -36.895
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -532.392185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.392185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.495446 (E_RNA)
where:
Base-Base interactions energy: -399.617
where: short stacking energy: -154.404
Base-Backbone interact. energy: -0.001
local terms energy: -133.721255
where:
bonds (distance) C4'-P energy: -21.449
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -24.692
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -458.631820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.631820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.098042 (E_RNA)
where:
Base-Base interactions energy: -343.078
where: short stacking energy: -121.133
Base-Backbone interact. energy: -0.182
local terms energy: -117.177299
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -14.153
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -17.364
tors. eta vs tors. theta energy: -32.551
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -463.615308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.615308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.599301 (E_RNA)
where:
Base-Base interactions energy: -356.127
where: short stacking energy: -129.240
Base-Backbone interact. energy: -0.096
local terms energy: -109.376712
where:
bonds (distance) C4'-P energy: -14.345
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -21.045
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -32.043
Dist. restrs. and SS energy: 1.984 (S_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: 18
Temperature: 1.250000
Total energy: -454.899241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.899241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.834848 (E_RNA)
where:
Base-Base interactions energy: -329.228
where: short stacking energy: -121.511
Base-Backbone interact. energy: -0.317
local terms energy: -133.289778
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -34.925
Dist. restrs. and SS energy: 7.936 (S_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: 18
Temperature: 1.300000
Total energy: -456.509833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.509833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.504504 (E_RNA)
where:
Base-Base interactions energy: -340.671
where: short stacking energy: -129.218
Base-Backbone interact. energy: -0.238
local terms energy: -117.595771
where:
bonds (distance) C4'-P energy: -23.331
bonds (distance) P-C4' energy: -19.821
flat angles C4'-P-C4' energy: -25.416
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -28.633
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -366.213694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.213694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.323887 (E_RNA)
where:
Base-Base interactions energy: -274.508
where: short stacking energy: -95.984
Base-Backbone interact. energy: -0.287
local terms energy: -100.900202
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -19.119
flat angles P-C4'-P energy: -13.043
tors. eta vs tors. theta energy: -22.589
Dist. restrs. and SS energy: 9.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -570.642170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.642170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.534640 (E_RNA)
where:
Base-Base interactions energy: -420.906
where: short stacking energy: -161.574
Base-Backbone interact. energy: -0.041
local terms energy: -150.587659
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -20.225
tors. eta vs tors. theta energy: -45.498
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: 2, replica: 10
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -575.759416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.759416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.123944 (E_RNA)
where:
Base-Base interactions energy: -414.204
where: short stacking energy: -160.522
Base-Backbone interact. energy: -0.697
local terms energy: -161.223304
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -30.444
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -28.762
tors. eta vs tors. theta energy: -45.324
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: 3, replica: 6
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -571.122554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.122554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.771810 (E_RNA)
where:
Base-Base interactions energy: -413.352
where: short stacking energy: -167.195
Base-Backbone interact. energy: -0.003
local terms energy: -158.417095
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -30.177
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -46.156
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -543.845047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.845047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.187942 (E_RNA)
where:
Base-Base interactions energy: -398.891
where: short stacking energy: -155.278
Base-Backbone interact. energy: -0.001
local terms energy: -146.328115
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -30.737
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -44.497
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -509.716200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.716200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.758591 (E_RNA)
where:
Base-Base interactions energy: -372.150
where: short stacking energy: -135.956
Base-Backbone interact. energy: -0.157
local terms energy: -138.451785
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: -40.620
Dist. restrs. and SS energy: 1.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -472.151194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.151194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.454857 (E_RNA)
where:
Base-Base interactions energy: -347.442
where: short stacking energy: -136.823
Base-Backbone interact. energy: -0.212
local terms energy: -126.800551
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -32.484
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -450.981014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.981014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.724996 (E_RNA)
where:
Base-Base interactions energy: -332.215
where: short stacking energy: -134.652
Base-Backbone interact. energy: 0.003
local terms energy: -124.512448
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -36.033
Dist. restrs. and SS energy: 5.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -480.014868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.014868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.571097 (E_RNA)
where:
Base-Base interactions energy: -357.942
where: short stacking energy: -136.532
Base-Backbone interact. energy: 1.633
local terms energy: -126.261240
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -23.755
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -33.357
Dist. restrs. and SS energy: 2.556 (S_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: 19
Temperature: 1.300000
Total energy: -439.199547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.199547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.157531 (E_RNA)
where:
Base-Base interactions energy: -331.853
where: short stacking energy: -112.013
Base-Backbone interact. energy: -0.109
local terms energy: -109.195994
where:
bonds (distance) C4'-P energy: -19.641
bonds (distance) P-C4' energy: -22.704
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -29.825
Dist. restrs. and SS energy: 1.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -383.102142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.102142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.504766 (E_RNA)
where:
Base-Base interactions energy: -284.188
where: short stacking energy: -104.203
Base-Backbone interact. energy: -0.172
local terms energy: -104.144979
where:
bonds (distance) C4'-P energy: -14.179
bonds (distance) P-C4' energy: -22.454
flat angles C4'-P-C4' energy: -24.459
flat angles P-C4'-P energy: -14.106
tors. eta vs tors. theta energy: -28.946
Dist. restrs. and SS energy: 5.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -582.047556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.047556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.366655 (E_RNA)
where:
Base-Base interactions energy: -433.367
where: short stacking energy: -171.165
Base-Backbone interact. energy: -0.163
local terms energy: -148.836685
where:
bonds (distance) C4'-P energy: -28.873
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -27.892
flat angles P-C4'-P energy: -19.386
tors. eta vs tors. theta energy: -47.390
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: 2, replica: 7
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -567.125132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.125132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.771136 (E_RNA)
where:
Base-Base interactions energy: -409.752
where: short stacking energy: -158.176
Base-Backbone interact. energy: -0.302
local terms energy: -158.304001
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -27.960
tors. eta vs tors. theta energy: -42.903
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -576.494992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.494992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.663925 (E_RNA)
where:
Base-Base interactions energy: -422.465
where: short stacking energy: -161.595
Base-Backbone interact. energy: -0.007
local terms energy: -154.560411
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -20.770
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -551.785676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.785676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.928993 (E_RNA)
where:
Base-Base interactions energy: -401.163
where: short stacking energy: -152.825
Base-Backbone interact. energy: -0.010
local terms energy: -150.755573
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -43.929
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: 5
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -502.051711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.051711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.857008 (E_RNA)
where:
Base-Base interactions energy: -360.732
where: short stacking energy: -130.505
Base-Backbone interact. energy: -0.287
local terms energy: -141.837861
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -32.116
flat angles C4'-P-C4' energy: -22.101
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -38.676
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: 6, replica: 1
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -477.147815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.147815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.799069 (E_RNA)
where:
Base-Base interactions energy: -357.605
where: short stacking energy: -141.530
Base-Backbone interact. energy: -0.398
local terms energy: -122.796025
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -8.121
tors. eta vs tors. theta energy: -36.095
Dist. restrs. and SS energy: 3.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -516.108478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.108478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.504955 (E_RNA)
where:
Base-Base interactions energy: -383.568
where: short stacking energy: -144.907
Base-Backbone interact. energy: 0.046
local terms energy: -132.983665
where:
bonds (distance) C4'-P energy: -19.430
bonds (distance) P-C4' energy: -24.254
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -17.696
tors. eta vs tors. theta energy: -40.435
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: 4
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -443.178838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.178838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.838213 (E_RNA)
where:
Base-Base interactions energy: -331.922
where: short stacking energy: -123.854
Base-Backbone interact. energy: 0.016
local terms energy: -118.056881
where:
bonds (distance) C4'-P energy: -19.578
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -25.994
flat angles P-C4'-P energy: -16.081
tors. eta vs tors. theta energy: -32.213
Dist. restrs. and SS energy: 6.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -445.624335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.624335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.987548 (E_RNA)
where:
Base-Base interactions energy: -327.655
where: short stacking energy: -117.339
Base-Backbone interact. energy: 1.648
local terms energy: -124.979990
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -24.898
flat angles P-C4'-P energy: -20.799
tors. eta vs tors. theta energy: -35.453
Dist. restrs. and SS energy: 5.363 (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: 20
Temperature: 1.350000
Total energy: -412.074925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.074925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.729975 (E_RNA)
where:
Base-Base interactions energy: -294.613
where: short stacking energy: -114.174
Base-Backbone interact. energy: -0.916
local terms energy: -122.201020
where:
bonds (distance) C4'-P energy: -20.703
bonds (distance) P-C4' energy: -33.015
flat angles C4'-P-C4' energy: -23.937
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -28.344
Dist. restrs. and SS energy: 5.655 (S_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: 21
Temperature: 0.900000
Total energy: -598.817876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.817876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.930659 (E_RNA)
where:
Base-Base interactions energy: -431.256
where: short stacking energy: -177.799
Base-Backbone interact. energy: -0.299
local terms energy: -167.375452
where:
bonds (distance) C4'-P energy: -30.499
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -23.635
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: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -581.081776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.081776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.384456 (E_RNA)
where:
Base-Base interactions energy: -422.975
where: short stacking energy: -159.509
Base-Backbone interact. energy: -0.029
local terms energy: -158.380915
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -26.255
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -24.935
tors. eta vs tors. theta energy: -46.948
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: 3, replica: 7
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -561.446920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.446920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.893960 (E_RNA)
where:
Base-Base interactions energy: -409.392
where: short stacking energy: -154.496
Base-Backbone interact. energy: -0.053
local terms energy: -152.476374
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -23.526
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -508.779681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.779681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.450026 (E_RNA)
where:
Base-Base interactions energy: -365.377
where: short stacking energy: -141.926
Base-Backbone interact. energy: -0.077
local terms energy: -143.996592
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -34.522
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -546.948984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.948984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.056589 (E_RNA)
where:
Base-Base interactions energy: -397.385
where: short stacking energy: -153.504
Base-Backbone interact. energy: -0.211
local terms energy: -149.655509
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -41.676
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -532.106190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.335357 (E_RNA)
where:
Base-Base interactions energy: -393.567
where: short stacking energy: -149.276
Base-Backbone interact. energy: -0.695
local terms energy: -138.073653
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -24.321
flat angles C4'-P-C4' energy: -23.501
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -40.029
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: 21
Temperature: 1.200000
Total energy: -466.463841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.463841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.071909 (E_RNA)
where:
Base-Base interactions energy: -341.589
where: short stacking energy: -132.871
Base-Backbone interact. energy: -0.016
local terms energy: -127.466792
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -11.884
tors. eta vs tors. theta energy: -33.678
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: 8, replica: 9
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -480.375699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.375699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.015361 (E_RNA)
where:
Base-Base interactions energy: -339.628
where: short stacking energy: -131.886
Base-Backbone interact. energy: 1.878
local terms energy: -143.265213
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -21.653
tors. eta vs tors. theta energy: -35.513
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: 9, replica: 4
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -436.005167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.005167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.723289 (E_RNA)
where:
Base-Base interactions energy: -316.843
where: short stacking energy: -119.524
Base-Backbone interact. energy: -0.020
local terms energy: -125.872796
where:
bonds (distance) C4'-P energy: -23.918
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -25.310
flat angles P-C4'-P energy: -21.331
tors. eta vs tors. theta energy: -28.774
Dist. restrs. and SS energy: 6.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -421.916409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.916409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.699491 (E_RNA)
where:
Base-Base interactions energy: -305.672
where: short stacking energy: -124.184
Base-Backbone interact. energy: -0.491
local terms energy: -122.536614
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -32.827
Dist. restrs. and SS energy: 6.783 (S_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: 22
Temperature: 0.900000
Total energy: -586.176985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.176985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.235810 (E_RNA)
where:
Base-Base interactions energy: -421.295
where: short stacking energy: -165.386
Base-Backbone interact. energy: -0.003
local terms energy: -164.937159
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -49.524
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: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -586.875633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.875633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.986936 (E_RNA)
where:
Base-Base interactions energy: -417.478
where: short stacking energy: -164.947
Base-Backbone interact. energy: -0.628
local terms energy: -168.880693
where:
bonds (distance) C4'-P energy: -29.525
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -35.700
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -49.467
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: 3, replica: 7
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -559.613407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.613407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.755153 (E_RNA)
where:
Base-Base interactions energy: -400.883
where: short stacking energy: -156.849
Base-Backbone interact. energy: -0.285
local terms energy: -158.897141
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -508.115642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.115642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.842000 (E_RNA)
where:
Base-Base interactions energy: -363.716
where: short stacking energy: -130.167
Base-Backbone interact. energy: 0.313
local terms energy: -145.438559
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -23.866
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -36.031
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -544.286293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.286293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.731783 (E_RNA)
where:
Base-Base interactions energy: -402.615
where: short stacking energy: -149.336
Base-Backbone interact. energy: -0.003
local terms energy: -142.114203
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -27.659
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -43.468
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: 6, replica: 3
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -520.484131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.484131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.641956 (E_RNA)
where:
Base-Base interactions energy: -378.210
where: short stacking energy: -141.535
Base-Backbone interact. energy: -0.058
local terms energy: -142.373297
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -23.456
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -38.835
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: 9
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -461.767270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.767270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.920398 (E_RNA)
where:
Base-Base interactions energy: -342.516
where: short stacking energy: -128.192
Base-Backbone interact. energy: 5.814
local terms energy: -126.217581
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -17.380
tors. eta vs tors. theta energy: -37.157
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -469.124286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.124286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.870761 (E_RNA)
where:
Base-Base interactions energy: -330.775
where: short stacking energy: -124.171
Base-Backbone interact. energy: -0.012
local terms energy: -140.083929
where:
bonds (distance) C4'-P energy: -23.094
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -18.125
tors. eta vs tors. theta energy: -36.225
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -444.952982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.952982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.861193 (E_RNA)
where:
Base-Base interactions energy: -324.005
where: short stacking energy: -118.539
Base-Backbone interact. energy: -0.325
local terms energy: -126.530969
where:
bonds (distance) C4'-P energy: -22.477
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -36.625
Dist. restrs. and SS energy: 5.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -422.751417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.751417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.419363 (E_RNA)
where:
Base-Base interactions energy: -304.475
where: short stacking energy: -113.185
Base-Backbone interact. energy: -0.724
local terms energy: -125.220270
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -26.411
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -34.042
Dist. restrs. and SS energy: 7.668 (S_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: 23
Temperature: 0.900000
Total energy: -594.285449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.285449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.762930 (E_RNA)
where:
Base-Base interactions energy: -424.044
where: short stacking energy: -175.100
Base-Backbone interact. energy: -0.530
local terms energy: -170.188590
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -35.296
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -49.540
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: 2, replica: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -581.459369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.459369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.558769 (E_RNA)
where:
Base-Base interactions energy: -415.583
where: short stacking energy: -164.305
Base-Backbone interact. energy: -0.002
local terms energy: -165.974546
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -30.924
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -50.666
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -560.570313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.570313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.837119 (E_RNA)
where:
Base-Base interactions energy: -412.360
where: short stacking energy: -157.694
Base-Backbone interact. energy: -0.277
local terms energy: -148.199854
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -26.744
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -41.856
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: 8
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -559.062147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.062147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.423240 (E_RNA)
where:
Base-Base interactions energy: -413.913
where: short stacking energy: -165.484
Base-Backbone interact. energy: -0.023
local terms energy: -145.487427
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -28.017
flat angles P-C4'-P energy: -15.664
tors. eta vs tors. theta energy: -45.080
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: 5, replica: 5
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -513.699097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.699097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.334929 (E_RNA)
where:
Base-Base interactions energy: -385.234
where: short stacking energy: -144.256
Base-Backbone interact. energy: -0.056
local terms energy: -129.044549
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -21.670
flat angles C4'-P-C4' energy: -25.200
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -37.202
Dist. restrs. and SS energy: 0.636 (S_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: 23
Temperature: 1.150000
Total energy: -479.135657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.135657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.903818 (E_RNA)
where:
Base-Base interactions energy: -343.870
where: short stacking energy: -130.387
Base-Backbone interact. energy: 1.576
local terms energy: -137.609774
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: -35.695
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: 7, replica: 3
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -501.299803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.299803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.764487 (E_RNA)
where:
Base-Base interactions energy: -368.717
where: short stacking energy: -137.076
Base-Backbone interact. energy: -0.780
local terms energy: -132.266764
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -39.730
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: 8, replica: 4
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -452.785380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.785380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.735467 (E_RNA)
where:
Base-Base interactions energy: -330.350
where: short stacking energy: -130.334
Base-Backbone interact. energy: -0.590
local terms energy: -129.795720
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -22.560
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -35.847
Dist. restrs. and SS energy: 7.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -441.872481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.872481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.711749 (E_RNA)
where:
Base-Base interactions energy: -326.186
where: short stacking energy: -125.318
Base-Backbone interact. energy: -0.309
local terms energy: -117.216252
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -24.071
flat angles C4'-P-C4' energy: -21.854
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -28.204
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -424.036632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.036632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.645345 (E_RNA)
where:
Base-Base interactions energy: -320.517
where: short stacking energy: -129.015
Base-Backbone interact. energy: -1.146
local terms energy: -110.982480
where:
bonds (distance) C4'-P energy: -11.849
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -19.687
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -33.898
Dist. restrs. and SS energy: 8.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -588.041293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.041293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.226570 (E_RNA)
where:
Base-Base interactions energy: -420.301
where: short stacking energy: -166.757
Base-Backbone interact. energy: -0.004
local terms energy: -167.921444
where:
bonds (distance) C4'-P energy: -29.827
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -49.489
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: 10
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -579.450329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.450329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.491150 (E_RNA)
where:
Base-Base interactions energy: -422.727
where: short stacking energy: -168.742
Base-Backbone interact. energy: -0.001
local terms energy: -156.763451
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -48.401
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: 24
Temperature: 1.000000
Total energy: -563.830026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.830026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.219023 (E_RNA)
where:
Base-Base interactions energy: -412.975
where: short stacking energy: -160.035
Base-Backbone interact. energy: -0.008
local terms energy: -151.394000
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -40.202
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -560.666010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.666010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.848043 (E_RNA)
where:
Base-Base interactions energy: -414.216
where: short stacking energy: -168.804
Base-Backbone interact. energy: -0.016
local terms energy: -146.616714
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -46.305
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -481.105683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.105683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.573866 (E_RNA)
where:
Base-Base interactions energy: -347.910
where: short stacking energy: -128.297
Base-Backbone interact. energy: -0.076
local terms energy: -134.588445
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -33.161
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -505.491454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.491454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.553967 (E_RNA)
where:
Base-Base interactions energy: -384.468
where: short stacking energy: -154.616
Base-Backbone interact. energy: 5.912
local terms energy: -128.998197
where:
bonds (distance) C4'-P energy: -20.282
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -25.503
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -41.096
Dist. restrs. and SS energy: 2.063 (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: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -502.947580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.947580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.223791 (E_RNA)
where:
Base-Base interactions energy: -372.514
where: short stacking energy: -137.799
Base-Backbone interact. energy: -0.221
local terms energy: -130.488310
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -26.602
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -37.086
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: 8, replica: 4
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -445.428983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.428983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.825185 (E_RNA)
where:
Base-Base interactions energy: -324.576
where: short stacking energy: -119.864
Base-Backbone interact. energy: -0.636
local terms energy: -125.613099
where:
bonds (distance) C4'-P energy: -20.276
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -19.724
tors. eta vs tors. theta energy: -30.442
Dist. restrs. and SS energy: 5.396 (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: 24
Temperature: 1.300000
Total energy: -424.187231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.187231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.623906 (E_RNA)
where:
Base-Base interactions energy: -315.089
where: short stacking energy: -108.226
Base-Backbone interact. energy: -0.550
local terms energy: -119.993478
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -19.843
flat angles C4'-P-C4' energy: -20.656
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -32.398
Dist. restrs. and SS energy: 11.437 (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: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -438.904125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.904125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.669491 (E_RNA)
where:
Base-Base interactions energy: -309.458
where: short stacking energy: -124.705
Base-Backbone interact. energy: 1.764
local terms energy: -133.974974
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -30.945
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -7.798
tors. eta vs tors. theta energy: -35.499
Dist. restrs. and SS energy: 2.765 (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: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -582.505851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.505851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.745300 (E_RNA)
where:
Base-Base interactions energy: -418.820
where: short stacking energy: -166.957
Base-Backbone interact. energy: -0.004
local terms energy: -163.920635
where:
bonds (distance) C4'-P energy: -28.162
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -50.371
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -586.334030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.548459 (E_RNA)
where:
Base-Base interactions energy: -429.742
where: short stacking energy: -166.370
Base-Backbone interact. energy: -0.019
local terms energy: -156.787342
where:
bonds (distance) C4'-P energy: -21.386
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -27.616
tors. eta vs tors. theta energy: -47.727
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -552.821592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.821592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.156975 (E_RNA)
where:
Base-Base interactions energy: -414.831
where: short stacking energy: -158.738
Base-Backbone interact. energy: -0.227
local terms energy: -138.098254
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -27.006
flat angles P-C4'-P energy: -13.047
tors. eta vs tors. theta energy: -42.270
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: 4, replica: 8
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -560.804600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.308775 (E_RNA)
where:
Base-Base interactions energy: -415.530
where: short stacking energy: -165.199
Base-Backbone interact. energy: -0.294
local terms energy: -145.484606
where:
bonds (distance) C4'-P energy: -22.722
bonds (distance) P-C4' energy: -22.919
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -45.704
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: 5, replica: 9
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -480.393711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.393711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.505031 (E_RNA)
where:
Base-Base interactions energy: -367.410
where: short stacking energy: -136.362
Base-Backbone interact. energy: 0.467
local terms energy: -120.561576
where:
bonds (distance) C4'-P energy: -18.662
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -25.631
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -35.232
Dist. restrs. and SS energy: 7.111 (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: 3
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -533.443074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.443074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.566088 (E_RNA)
where:
Base-Base interactions energy: -389.884
where: short stacking energy: -145.702
Base-Backbone interact. energy: -0.175
local terms energy: -143.506534
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -40.219
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: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -493.235783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.235783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.337790 (E_RNA)
where:
Base-Base interactions energy: -368.902
where: short stacking energy: -135.443
Base-Backbone interact. energy: -0.356
local terms energy: -127.079617
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -33.224
Dist. restrs. and SS energy: 3.102 (S_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: 25
Temperature: 1.250000
Total energy: -426.386092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.386092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.402523 (E_RNA)
where:
Base-Base interactions energy: -320.071
where: short stacking energy: -116.956
Base-Backbone interact. energy: -0.988
local terms energy: -109.343034
where:
bonds (distance) C4'-P energy: -16.144
bonds (distance) P-C4' energy: -26.424
flat angles C4'-P-C4' energy: -21.214
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -31.932
Dist. restrs. and SS energy: 4.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -441.263524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.263524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.142364 (E_RNA)
where:
Base-Base interactions energy: -325.002
where: short stacking energy: -120.242
Base-Backbone interact. energy: 0.238
local terms energy: -128.378896
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -35.653
Dist. restrs. and SS energy: 11.879 (S_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: 25
Temperature: 1.350000
Total energy: -446.126671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.703880 (E_RNA)
where:
Base-Base interactions energy: -337.357
where: short stacking energy: -128.620
Base-Backbone interact. energy: -0.230
local terms energy: -111.116642
where:
bonds (distance) C4'-P energy: -23.846
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -21.293
flat angles P-C4'-P energy: -12.039
tors. eta vs tors. theta energy: -35.351
Dist. restrs. and SS energy: 2.577 (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: 26
Temperature: 0.900000
Total energy: -588.288537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.288537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.488803 (E_RNA)
where:
Base-Base interactions energy: -421.393
where: short stacking energy: -164.933
Base-Backbone interact. energy: -0.000
local terms energy: -167.095153
where:
bonds (distance) C4'-P energy: -29.456
bonds (distance) P-C4' energy: -31.131
flat angles C4'-P-C4' energy: -33.101
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -48.082
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: 6
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -585.089870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.089870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.197041 (E_RNA)
where:
Base-Base interactions energy: -421.458
where: short stacking energy: -171.166
Base-Backbone interact. energy: -0.004
local terms energy: -164.827918
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -33.027
flat angles P-C4'-P energy: -26.362
tors. eta vs tors. theta energy: -47.867
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -574.760070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.760070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.103521 (E_RNA)
where:
Base-Base interactions energy: -416.432
where: short stacking energy: -166.133
Base-Backbone interact. energy: -0.002
local terms energy: -159.376862
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -30.055
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -49.144
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -567.509780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.509780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.707717 (E_RNA)
where:
Base-Base interactions energy: -405.653
where: short stacking energy: -159.540
Base-Backbone interact. energy: -0.788
local terms energy: -161.820321
where:
bonds (distance) C4'-P energy: -31.920
bonds (distance) P-C4' energy: -25.420
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -48.209
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -542.753062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.329827 (E_RNA)
where:
Base-Base interactions energy: -393.347
where: short stacking energy: -154.350
Base-Backbone interact. energy: -0.644
local terms energy: -149.338702
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -24.566
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -44.475
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: 6, replica: 9
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -506.335830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.335830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.291358 (E_RNA)
where:
Base-Base interactions energy: -377.586
where: short stacking energy: -138.076
Base-Backbone interact. energy: -0.416
local terms energy: -129.289783
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -27.886
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -33.943
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: 7, replica: 2
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -447.110835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.110835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.094703 (E_RNA)
where:
Base-Base interactions energy: -341.658
where: short stacking energy: -125.304
Base-Backbone interact. energy: -1.100
local terms energy: -107.336359
where:
bonds (distance) C4'-P energy: -22.927
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -9.084
flat angles P-C4'-P energy: -19.062
tors. eta vs tors. theta energy: -32.359
Dist. restrs. and SS energy: 2.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -470.608860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.709086 (E_RNA)
where:
Base-Base interactions energy: -351.268
where: short stacking energy: -135.892
Base-Backbone interact. energy: 0.457
local terms energy: -121.897690
where:
bonds (distance) C4'-P energy: -14.948
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -34.873
Dist. restrs. and SS energy: 2.100 (S_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: 26
Temperature: 1.300000
Total energy: -444.899995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.899995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.970890 (E_RNA)
where:
Base-Base interactions energy: -328.635
where: short stacking energy: -131.843
Base-Backbone interact. energy: -0.304
local terms energy: -129.032319
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -17.598
flat angles C4'-P-C4' energy: -34.139
flat angles P-C4'-P energy: -13.311
tors. eta vs tors. theta energy: -36.886
Dist. restrs. and SS energy: 13.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -446.312853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.312853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.103200 (E_RNA)
where:
Base-Base interactions energy: -335.954
where: short stacking energy: -130.011
Base-Backbone interact. energy: 1.966
local terms energy: -116.114907
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -23.843
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -35.357
Dist. restrs. and SS energy: 3.790 (S_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: 27
Temperature: 0.900000
Total energy: -588.871642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.871642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.175897 (E_RNA)
where:
Base-Base interactions energy: -430.736
where: short stacking energy: -169.037
Base-Backbone interact. energy: -0.000
local terms energy: -158.440038
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -23.576
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -49.532
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: 2, replica: 8
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -589.678367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.678367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.898995 (E_RNA)
where:
Base-Base interactions energy: -424.985
where: short stacking energy: -171.639
Base-Backbone interact. energy: -0.005
local terms energy: -164.909184
where:
bonds (distance) C4'-P energy: -31.676
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -47.782
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: 6
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -577.411519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.411519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.727638 (E_RNA)
where:
Base-Base interactions energy: -420.062
where: short stacking energy: -164.703
Base-Backbone interact. energy: -0.041
local terms energy: -158.072588
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -49.302
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -546.645972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.645972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.912843 (E_RNA)
where:
Base-Base interactions energy: -388.934
where: short stacking energy: -149.887
Base-Backbone interact. energy: -0.817
local terms energy: -157.161440
where:
bonds (distance) C4'-P energy: -23.484
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -44.988
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: 5, replica: 7
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -555.127925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.329140 (E_RNA)
where:
Base-Base interactions energy: -410.582
where: short stacking energy: -162.054
Base-Backbone interact. energy: -0.001
local terms energy: -144.746359
where:
bonds (distance) C4'-P energy: -20.595
bonds (distance) P-C4' energy: -21.409
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -46.186
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: 2
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -442.806698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.806698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.390800 (E_RNA)
where:
Base-Base interactions energy: -320.156
where: short stacking energy: -118.563
Base-Backbone interact. energy: 2.131
local terms energy: -131.450884
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -32.400
Dist. restrs. and SS energy: 6.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -484.378684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.378684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.785968 (E_RNA)
where:
Base-Base interactions energy: -346.780
where: short stacking energy: -127.063
Base-Backbone interact. energy: -0.861
local terms energy: -138.145360
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -28.016
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -33.754
Dist. restrs. and SS energy: 1.407 (S_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: 27
Temperature: 1.250000
Total energy: -469.419366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.419366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.072348 (E_RNA)
where:
Base-Base interactions energy: -351.721
where: short stacking energy: -127.445
Base-Backbone interact. energy: -0.160
local terms energy: -122.190653
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -22.782
flat angles C4'-P-C4' energy: -23.298
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -35.382
Dist. restrs. and SS energy: 4.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -460.222772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.222772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.431512 (E_RNA)
where:
Base-Base interactions energy: -348.500
where: short stacking energy: -134.850
Base-Backbone interact. energy: -0.282
local terms energy: -118.445074
where:
bonds (distance) C4'-P energy: -18.095
bonds (distance) P-C4' energy: -17.517
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -33.835
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -468.519471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.519471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.679628 (E_RNA)
where:
Base-Base interactions energy: -352.255
where: short stacking energy: -132.884
Base-Backbone interact. energy: -0.141
local terms energy: -117.283076
where:
bonds (distance) C4'-P energy: -19.982
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -21.256
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -32.669
Dist. restrs. and SS energy: 1.160 (S_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: 28
Temperature: 0.900000
Total energy: -591.318144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.318144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.911884 (E_RNA)
where:
Base-Base interactions energy: -427.500
where: short stacking energy: -168.929
Base-Backbone interact. energy: -0.926
local terms energy: -163.486195
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -20.619
tors. eta vs tors. theta energy: -50.054
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: 2, replica: 8
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -580.772026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.772026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.279351 (E_RNA)
where:
Base-Base interactions energy: -431.175
where: short stacking energy: -170.935
Base-Backbone interact. energy: -0.001
local terms energy: -150.103717
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -48.961
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: 3
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -539.773601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.773601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.001226 (E_RNA)
where:
Base-Base interactions energy: -398.797
where: short stacking energy: -150.374
Base-Backbone interact. energy: -0.022
local terms energy: -141.181705
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -23.668
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -25.215
tors. eta vs tors. theta energy: -42.824
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -567.665677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.665677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.993392 (E_RNA)
where:
Base-Base interactions energy: -410.044
where: short stacking energy: -158.895
Base-Backbone interact. energy: -0.002
local terms energy: -157.947766
where:
bonds (distance) C4'-P energy: -22.739
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -30.864
flat angles P-C4'-P energy: -26.955
tors. eta vs tors. theta energy: -47.433
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: 5, replica: 7
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -560.977141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.977141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.316410 (E_RNA)
where:
Base-Base interactions energy: -414.706
where: short stacking energy: -163.178
Base-Backbone interact. energy: -0.001
local terms energy: -146.609519
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -46.562
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: 6, replica: 2
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -446.984673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.984673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.767148 (E_RNA)
where:
Base-Base interactions energy: -337.813
where: short stacking energy: -122.358
Base-Backbone interact. energy: -1.475
local terms energy: -112.508235
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -21.754
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -30.359
Dist. restrs. and SS energy: 4.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -491.646621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.646621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.716692 (E_RNA)
where:
Base-Base interactions energy: -362.490
where: short stacking energy: -128.383
Base-Backbone interact. energy: 0.136
local terms energy: -130.362694
where:
bonds (distance) C4'-P energy: -21.525
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -36.681
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -470.756612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.756612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.602388 (E_RNA)
where:
Base-Base interactions energy: -355.984
where: short stacking energy: -127.781
Base-Backbone interact. energy: -0.116
local terms energy: -119.502164
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -22.313
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -9.587
tors. eta vs tors. theta energy: -36.770
Dist. restrs. and SS energy: 4.846 (S_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: 28
Temperature: 1.300000
Total energy: -456.133167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.133167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.898526 (E_RNA)
where:
Base-Base interactions energy: -332.149
where: short stacking energy: -129.295
Base-Backbone interact. energy: -0.408
local terms energy: -134.341455
where:
bonds (distance) C4'-P energy: -23.125
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -36.800
Dist. restrs. and SS energy: 10.765 (S_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: 28
Temperature: 1.350000
Total energy: -439.732979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.732979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.752331 (E_RNA)
where:
Base-Base interactions energy: -325.990
where: short stacking energy: -115.413
Base-Backbone interact. energy: -0.465
local terms energy: -115.297046
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -22.994
flat angles P-C4'-P energy: -11.381
tors. eta vs tors. theta energy: -32.564
Dist. restrs. and SS energy: 2.019 (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: 10
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -590.298713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.298713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.422117 (E_RNA)
where:
Base-Base interactions energy: -424.641
where: short stacking energy: -165.099
Base-Backbone interact. energy: -0.487
local terms energy: -165.293420
where:
bonds (distance) C4'-P energy: -29.333
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -26.850
tors. eta vs tors. theta energy: -47.768
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: 8
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -579.257711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.257711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.603301 (E_RNA)
where:
Base-Base interactions energy: -418.795
where: short stacking energy: -160.905
Base-Backbone interact. energy: -0.006
local terms energy: -160.801987
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -50.329
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: 3, replica: 3
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -552.245216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.245216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.688619 (E_RNA)
where:
Base-Base interactions energy: -408.821
where: short stacking energy: -162.393
Base-Backbone interact. energy: -0.313
local terms energy: -143.554308
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -26.477
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -44.958
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: 4, replica: 6
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -567.941385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.941385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.096304 (E_RNA)
where:
Base-Base interactions energy: -414.131
where: short stacking energy: -161.413
Base-Backbone interact. energy: -0.163
local terms energy: -153.802180
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -49.358
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: 7
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -572.053044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.053044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.491504 (E_RNA)
where:
Base-Base interactions energy: -410.776
where: short stacking energy: -164.060
Base-Backbone interact. energy: -0.001
local terms energy: -161.714415
where:
bonds (distance) C4'-P energy: -22.137
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -49.367
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: 6, replica: 9
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -498.411649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.411649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.067304 (E_RNA)
where:
Base-Base interactions energy: -364.407
where: short stacking energy: -135.709
Base-Backbone interact. energy: -0.283
local terms energy: -137.376678
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -38.009
Dist. restrs. and SS energy: 3.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -451.504335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.504335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.244073 (E_RNA)
where:
Base-Base interactions energy: -329.240
where: short stacking energy: -120.070
Base-Backbone interact. energy: 3.143
local terms energy: -133.146561
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -33.567
Dist. restrs. and SS energy: 7.740 (S_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: 29
Temperature: 1.250000
Total energy: -465.822845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.822845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.256583 (E_RNA)
where:
Base-Base interactions energy: -335.645
where: short stacking energy: -126.849
Base-Backbone interact. energy: -1.351
local terms energy: -139.260381
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -35.989
Dist. restrs. and SS energy: 10.434 (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: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -464.576413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.033802 (E_RNA)
where:
Base-Base interactions energy: -340.153
where: short stacking energy: -123.510
Base-Backbone interact. energy: -0.370
local terms energy: -128.511081
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -24.211
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -33.864
Dist. restrs. and SS energy: 4.457 (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: 1
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -413.122145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.122145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.428519 (E_RNA)
where:
Base-Base interactions energy: -306.655
where: short stacking energy: -120.180
Base-Backbone interact. energy: 0.259
local terms energy: -118.317061
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -27.222
flat angles P-C4'-P energy: -17.201
tors. eta vs tors. theta energy: -28.035
Dist. restrs. and SS energy: 6.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.285 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -587.857667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.857667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.903320 (E_RNA)
where:
Base-Base interactions energy: -425.048
where: short stacking energy: -170.117
Base-Backbone interact. energy: -0.009
local terms energy: -165.769587
where:
bonds (distance) C4'-P energy: -28.941
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -50.052
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -582.176004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.176004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.242600 (E_RNA)
where:
Base-Base interactions energy: -414.308
where: short stacking energy: -158.962
Base-Backbone interact. energy: -0.002
local terms energy: -167.932132
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -47.766
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -572.838751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.838751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.508380 (E_RNA)
where:
Base-Base interactions energy: -418.053
where: short stacking energy: -165.667
Base-Backbone interact. energy: -0.835
local terms energy: -154.620468
where:
bonds (distance) C4'-P energy: -30.387
bonds (distance) P-C4' energy: -19.380
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -48.839
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -538.504999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.504999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.839875 (E_RNA)
where:
Base-Base interactions energy: -393.145
where: short stacking energy: -150.195
Base-Backbone interact. energy: -0.812
local terms energy: -144.882808
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -41.103
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: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -557.192250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.192250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.520873 (E_RNA)
where:
Base-Base interactions energy: -406.931
where: short stacking energy: -160.369
Base-Backbone interact. energy: -0.003
local terms energy: -150.586056
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -44.998
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: 9
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -487.154241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.154241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.063802 (E_RNA)
where:
Base-Base interactions energy: -359.949
where: short stacking energy: -131.518
Base-Backbone interact. energy: -0.925
local terms energy: -130.189689
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -25.495
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -30.823
Dist. restrs. and SS energy: 3.910 (S_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: 30
Temperature: 1.200000
Total energy: -475.716301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.716301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.701005 (E_RNA)
where:
Base-Base interactions energy: -356.268
where: short stacking energy: -140.668
Base-Backbone interact. energy: -0.944
local terms energy: -123.488737
where:
bonds (distance) C4'-P energy: -18.554
bonds (distance) P-C4' energy: -21.245
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -37.736
Dist. restrs. and SS energy: 4.985 (S_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: 30
Temperature: 1.250000
Total energy: -440.368311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.368311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.490085 (E_RNA)
where:
Base-Base interactions energy: -315.355
where: short stacking energy: -121.206
Base-Backbone interact. energy: 1.067
local terms energy: -128.621653
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -27.679
flat angles P-C4'-P energy: -16.013
tors. eta vs tors. theta energy: -33.753
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -462.918232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.918232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.865146 (E_RNA)
where:
Base-Base interactions energy: -352.362
where: short stacking energy: -134.961
Base-Backbone interact. energy: 3.549
local terms energy: -117.051809
where:
bonds (distance) C4'-P energy: -18.023
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -21.237
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -31.146
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: 10, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -405.870001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.870001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.084975 (E_RNA)
where:
Base-Base interactions energy: -294.300
where: short stacking energy: -117.661
Base-Backbone interact. energy: -0.248
local terms energy: -122.364599
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -25.478
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -31.526
Dist. restrs. and SS energy: 10.215 (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: 8
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -587.312913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.312913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.610277 (E_RNA)
where:
Base-Base interactions energy: -422.778
where: short stacking energy: -167.261
Base-Backbone interact. energy: -0.002
local terms energy: -164.830574
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -36.598
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -48.938
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: 6
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -581.417996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.749974 (E_RNA)
where:
Base-Base interactions energy: -417.749
where: short stacking energy: -162.417
Base-Backbone interact. energy: -0.003
local terms energy: -164.972973
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -571.901841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.901841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.056690 (E_RNA)
where:
Base-Base interactions energy: -405.695
where: short stacking energy: -163.344
Base-Backbone interact. energy: -0.000
local terms energy: -166.361737
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -26.750
tors. eta vs tors. theta energy: -48.479
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: 31
Temperature: 1.050000
Total energy: -566.011476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.011476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.418321 (E_RNA)
where:
Base-Base interactions energy: -419.942
where: short stacking energy: -160.942
Base-Backbone interact. energy: -0.016
local terms energy: -146.460845
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -22.797
flat angles C4'-P-C4' energy: -33.214
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -48.209
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: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -538.985783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.371247 (E_RNA)
where:
Base-Base interactions energy: -393.131
where: short stacking energy: -147.208
Base-Backbone interact. energy: -0.771
local terms energy: -145.563137
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -23.369
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -471.757128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.757128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.113368 (E_RNA)
where:
Base-Base interactions energy: -340.500
where: short stacking energy: -132.966
Base-Backbone interact. energy: 1.279
local terms energy: -139.891608
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -29.248
flat angles C4'-P-C4' energy: -25.990
flat angles P-C4'-P energy: -19.243
tors. eta vs tors. theta energy: -36.142
Dist. restrs. and SS energy: 7.356 (S_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: 31
Temperature: 1.200000
Total energy: -466.031899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.031899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.319662 (E_RNA)
where:
Base-Base interactions energy: -326.871
where: short stacking energy: -121.719
Base-Backbone interact. energy: -0.966
local terms energy: -139.482022
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -20.813
tors. eta vs tors. theta energy: -31.432
Dist. restrs. and SS energy: 1.288 (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: 5
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -478.319408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.319408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.825460 (E_RNA)
where:
Base-Base interactions energy: -361.327
where: short stacking energy: -129.482
Base-Backbone interact. energy: 1.366
local terms energy: -118.864164
where:
bonds (distance) C4'-P energy: -18.523
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -21.439
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -35.690
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: 9, replica: 2
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -447.507278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.507278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.045237 (E_RNA)
where:
Base-Base interactions energy: -330.537
where: short stacking energy: -129.451
Base-Backbone interact. energy: 0.690
local terms energy: -121.198390
where:
bonds (distance) C4'-P energy: -20.794
bonds (distance) P-C4' energy: -22.611
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -14.801
tors. eta vs tors. theta energy: -34.465
Dist. restrs. and SS energy: 3.538 (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: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -426.117207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.117207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.906552 (E_RNA)
where:
Base-Base interactions energy: -316.311
where: short stacking energy: -123.312
Base-Backbone interact. energy: 0.853
local terms energy: -120.545270
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -22.376
flat angles C4'-P-C4' energy: -24.855
flat angles P-C4'-P energy: -11.684
tors. eta vs tors. theta energy: -36.025
Dist. restrs. and SS energy: 8.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -593.395208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.395208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.686931 (E_RNA)
where:
Base-Base interactions energy: -429.651
where: short stacking energy: -176.361
Base-Backbone interact. energy: -0.000
local terms energy: -164.035306
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -34.176
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -50.130
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: 2, replica: 8
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -575.196790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.196790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.407290 (E_RNA)
where:
Base-Base interactions energy: -418.362
where: short stacking energy: -166.512
Base-Backbone interact. energy: -0.008
local terms energy: -157.037278
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -48.982
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: 10
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -573.683303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.683303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.292544 (E_RNA)
where:
Base-Base interactions energy: -417.955
where: short stacking energy: -167.484
Base-Backbone interact. energy: -0.120
local terms energy: -156.217402
where:
bonds (distance) C4'-P energy: -24.949
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -50.509
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: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -559.146983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.146983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.664554 (E_RNA)
where:
Base-Base interactions energy: -409.136
where: short stacking energy: -168.402
Base-Backbone interact. energy: -0.001
local terms energy: -150.528063
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -27.132
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -24.859
tors. eta vs tors. theta energy: -47.220
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: 5, replica: 3
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -540.205110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.205110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.388082 (E_RNA)
where:
Base-Base interactions energy: -397.037
where: short stacking energy: -151.327
Base-Backbone interact. energy: 0.337
local terms energy: -143.710670
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -19.930
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.183 (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: 4
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -473.905693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.905693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.105478 (E_RNA)
where:
Base-Base interactions energy: -345.232
where: short stacking energy: -131.030
Base-Backbone interact. energy: -0.555
local terms energy: -132.318656
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -22.102
flat angles C4'-P-C4' energy: -25.739
flat angles P-C4'-P energy: -24.542
tors. eta vs tors. theta energy: -35.588
Dist. restrs. and SS energy: 4.200 (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: 5
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -499.685547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.685547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.296439 (E_RNA)
where:
Base-Base interactions energy: -372.755
where: short stacking energy: -140.326
Base-Backbone interact. energy: -0.226
local terms energy: -128.315113
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -39.501
Dist. restrs. and SS energy: 1.611 (S_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: 32
Temperature: 1.250000
Total energy: -456.727022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.727022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.411682 (E_RNA)
where:
Base-Base interactions energy: -337.732
where: short stacking energy: -118.360
Base-Backbone interact. energy: -0.389
local terms energy: -121.290017
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -26.444
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -28.674
Dist. restrs. and SS energy: 2.685 (S_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: 32
Temperature: 1.300000
Total energy: -484.077794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.077794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.608965 (E_RNA)
where:
Base-Base interactions energy: -365.995
where: short stacking energy: -134.953
Base-Backbone interact. energy: -0.215
local terms energy: -118.399457
where:
bonds (distance) C4'-P energy: -14.614
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -12.385
tors. eta vs tors. theta energy: -37.637
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: 10, replica: 2
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -445.805611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.805611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.633999 (E_RNA)
where:
Base-Base interactions energy: -331.949
where: short stacking energy: -127.271
Base-Backbone interact. energy: -0.895
local terms energy: -117.790756
where:
bonds (distance) C4'-P energy: -16.133
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -24.967
flat angles P-C4'-P energy: -15.375
tors. eta vs tors. theta energy: -32.624
Dist. restrs. and SS energy: 4.828 (S_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: 33
Temperature: 0.900000
Total energy: -597.905238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.905238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.108058 (E_RNA)
where:
Base-Base interactions energy: -428.129
where: short stacking energy: -171.948
Base-Backbone interact. energy: -0.042
local terms energy: -169.937056
where:
bonds (distance) C4'-P energy: -24.141
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -36.219
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -52.845
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: 8
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -580.739065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.739065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.818233 (E_RNA)
where:
Base-Base interactions energy: -423.929
where: short stacking energy: -163.569
Base-Backbone interact. energy: -0.153
local terms energy: -156.736145
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -571.450537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.450537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.547411 (E_RNA)
where:
Base-Base interactions energy: -412.054
where: short stacking energy: -169.773
Base-Backbone interact. energy: -0.463
local terms energy: -159.030136
where:
bonds (distance) C4'-P energy: -26.612
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -24.718
tors. eta vs tors. theta energy: -48.051
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -542.423181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.423181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.641201 (E_RNA)
where:
Base-Base interactions energy: -390.740
where: short stacking energy: -149.329
Base-Backbone interact. energy: -0.601
local terms energy: -151.300373
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -31.063
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -44.832
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: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -554.344354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.344354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.724115 (E_RNA)
where:
Base-Base interactions energy: -404.937
where: short stacking energy: -159.409
Base-Backbone interact. energy: -0.002
local terms energy: -149.785217
where:
bonds (distance) C4'-P energy: -20.817
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -29.285
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -45.395
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: 5
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -507.145605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.145605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.664921 (E_RNA)
where:
Base-Base interactions energy: -373.357
where: short stacking energy: -138.535
Base-Backbone interact. energy: -0.345
local terms energy: -133.962780
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -23.314
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -39.079
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: 7, replica: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -482.260731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.260731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.045765 (E_RNA)
where:
Base-Base interactions energy: -358.323
where: short stacking energy: -135.270
Base-Backbone interact. energy: -0.123
local terms energy: -129.599876
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -22.573
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -36.672
Dist. restrs. and SS energy: 5.785 (S_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: 33
Temperature: 1.250000
Total energy: -500.183086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.183086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.139928 (E_RNA)
where:
Base-Base interactions energy: -377.352
where: short stacking energy: -140.779
Base-Backbone interact. energy: 1.069
local terms energy: -124.856965
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -16.715
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -40.344
Dist. restrs. and SS energy: 0.957 (S_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: 33
Temperature: 1.300000
Total energy: -448.487190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.487190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.299371 (E_RNA)
where:
Base-Base interactions energy: -349.321
where: short stacking energy: -129.253
Base-Backbone interact. energy: -0.514
local terms energy: -107.464420
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -21.486
flat angles C4'-P-C4' energy: -26.378
flat angles P-C4'-P energy: -9.970
tors. eta vs tors. theta energy: -26.388
Dist. restrs. and SS energy: 8.812 (S_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: 33
Temperature: 1.350000
Total energy: -429.372835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.726552 (E_RNA)
where:
Base-Base interactions energy: -333.231
where: short stacking energy: -123.188
Base-Backbone interact. energy: 1.092
local terms energy: -103.587762
where:
bonds (distance) C4'-P energy: -20.794
bonds (distance) P-C4' energy: -21.839
flat angles C4'-P-C4' energy: -14.155
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -30.868
Dist. restrs. and SS energy: 6.354 (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: 34
Temperature: 0.900000
Total energy: -598.163403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.163403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.298627 (E_RNA)
where:
Base-Base interactions energy: -431.009
where: short stacking energy: -169.933
Base-Backbone interact. energy: -0.003
local terms energy: -167.286764
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -31.510
flat angles C4'-P-C4' energy: -34.482
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -49.919
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: 8
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -585.463986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.463986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.770799 (E_RNA)
where:
Base-Base interactions energy: -423.353
where: short stacking energy: -172.286
Base-Backbone interact. energy: -0.025
local terms energy: -162.392970
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -33.198
flat angles C4'-P-C4' energy: -28.446
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -47.496
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: 3, replica: 3
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -554.179885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.179885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.282384 (E_RNA)
where:
Base-Base interactions energy: -410.068
where: short stacking energy: -159.768
Base-Backbone interact. energy: -0.056
local terms energy: -144.197052
where:
bonds (distance) C4'-P energy: -20.765
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -562.450600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.450600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.686335 (E_RNA)
where:
Base-Base interactions energy: -411.021
where: short stacking energy: -155.706
Base-Backbone interact. energy: -0.226
local terms energy: -151.439005
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -44.451
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: 5, replica: 7
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -562.153109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.153109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.376718 (E_RNA)
where:
Base-Base interactions energy: -414.039
where: short stacking energy: -163.691
Base-Backbone interact. energy: -0.004
local terms energy: -148.333073
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -46.916
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: 34
Temperature: 1.150000
Total energy: -507.980966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.980966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.456300 (E_RNA)
where:
Base-Base interactions energy: -372.159
where: short stacking energy: -138.884
Base-Backbone interact. energy: 1.084
local terms energy: -137.380957
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -39.350
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: 1
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -505.545908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.545908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.108619 (E_RNA)
where:
Base-Base interactions energy: -373.933
where: short stacking energy: -138.457
Base-Backbone interact. energy: -0.693
local terms energy: -131.620795
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -25.101
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -36.965
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -473.706659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.706659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.785452 (E_RNA)
where:
Base-Base interactions energy: -349.044
where: short stacking energy: -138.186
Base-Backbone interact. energy: -0.482
local terms energy: -126.259514
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -30.444
flat angles C4'-P-C4' energy: -18.445
flat angles P-C4'-P energy: -18.601
tors. eta vs tors. theta energy: -37.987
Dist. restrs. and SS energy: 2.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -469.265036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.265036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.817060 (E_RNA)
where:
Base-Base interactions energy: -348.073
where: short stacking energy: -130.370
Base-Backbone interact. energy: 0.517
local terms energy: -123.261309
where:
bonds (distance) C4'-P energy: -20.123
bonds (distance) P-C4' energy: -19.486
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -34.001
Dist. restrs. and SS energy: 1.552 (S_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: 34
Temperature: 1.350000
Total energy: -443.530517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.523039 (E_RNA)
where:
Base-Base interactions energy: -330.826
where: short stacking energy: -120.359
Base-Backbone interact. energy: -0.631
local terms energy: -115.066055
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -21.847
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -29.216
Dist. restrs. and SS energy: 2.993 (S_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: 35
Temperature: 0.900000
Total energy: -587.932669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.932669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.182209 (E_RNA)
where:
Base-Base interactions energy: -418.406
where: short stacking energy: -165.786
Base-Backbone interact. energy: -0.258
local terms energy: -169.518441
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -35.552
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -49.379
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: 3
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -572.433529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.433529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.553834 (E_RNA)
where:
Base-Base interactions energy: -416.698
where: short stacking energy: -163.843
Base-Backbone interact. energy: -0.003
local terms energy: -155.852728
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -47.252
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: 8
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -574.212981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.212981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.728433 (E_RNA)
where:
Base-Base interactions energy: -419.108
where: short stacking energy: -163.507
Base-Backbone interact. energy: -0.495
local terms energy: -156.952970
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -31.896
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -22.977
tors. eta vs tors. theta energy: -46.213
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -565.315438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.315438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.718810 (E_RNA)
where:
Base-Base interactions energy: -412.875
where: short stacking energy: -165.311
Base-Backbone interact. energy: -0.002
local terms energy: -152.841638
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -27.667
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -47.371
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: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -552.301309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.301309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.727594 (E_RNA)
where:
Base-Base interactions energy: -413.260
where: short stacking energy: -163.696
Base-Backbone interact. energy: -0.100
local terms energy: -139.368158
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -20.506
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -46.748
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: 35
Temperature: 1.150000
Total energy: -526.426242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.426242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.660374 (E_RNA)
where:
Base-Base interactions energy: -390.406
where: short stacking energy: -151.508
Base-Backbone interact. energy: -0.143
local terms energy: -136.111851
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -29.666
flat angles C4'-P-C4' energy: -28.856
flat angles P-C4'-P energy: -16.137
tors. eta vs tors. theta energy: -40.019
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: 5
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -520.631091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.631091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.858697 (E_RNA)
where:
Base-Base interactions energy: -388.446
where: short stacking energy: -151.290
Base-Backbone interact. energy: -0.814
local terms energy: -131.599233
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -23.518
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -41.437
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: 8, replica: 9
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -474.298578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.298578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.200061 (E_RNA)
where:
Base-Base interactions energy: -355.287
where: short stacking energy: -134.560
Base-Backbone interact. energy: -0.302
local terms energy: -120.611068
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -26.202
flat angles C4'-P-C4' energy: -25.764
flat angles P-C4'-P energy: -14.658
tors. eta vs tors. theta energy: -34.741
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -478.115576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.115576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.286627 (E_RNA)
where:
Base-Base interactions energy: -356.636
where: short stacking energy: -137.397
Base-Backbone interact. energy: -0.199
local terms energy: -124.451902
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -15.349
flat angles C4'-P-C4' energy: -20.956
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -36.286
Dist. restrs. and SS energy: 3.171 (S_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: 35
Temperature: 1.350000
Total energy: -450.763923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.763923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.124514 (E_RNA)
where:
Base-Base interactions energy: -338.398
where: short stacking energy: -128.322
Base-Backbone interact. energy: 1.178
local terms energy: -119.904636
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -14.264
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -32.496
Dist. restrs. and SS energy: 6.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -583.984089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.984089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.384410 (E_RNA)
where:
Base-Base interactions energy: -419.357
where: short stacking energy: -164.112
Base-Backbone interact. energy: -0.045
local terms energy: -165.441291
where:
bonds (distance) C4'-P energy: -26.035
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -35.864
flat angles P-C4'-P energy: -29.329
tors. eta vs tors. theta energy: -47.082
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -564.622282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.622282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.793096 (E_RNA)
where:
Base-Base interactions energy: -417.360
where: short stacking energy: -161.752
Base-Backbone interact. energy: -0.581
local terms energy: -146.851335
where:
bonds (distance) C4'-P energy: -20.044
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -28.222
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -46.905
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: 10
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -577.844918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.844918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.236201 (E_RNA)
where:
Base-Base interactions energy: -420.333
where: short stacking energy: -164.509
Base-Backbone interact. energy: -0.619
local terms energy: -157.284048
where:
bonds (distance) C4'-P energy: -31.684
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -46.077
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: 4, replica: 8
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -561.238725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.238725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.285631 (E_RNA)
where:
Base-Base interactions energy: -417.757
where: short stacking energy: -157.542
Base-Backbone interact. energy: -0.126
local terms energy: -143.401895
where:
bonds (distance) C4'-P energy: -25.858
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -24.481
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -45.989
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: 7
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -558.800059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.800059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.982201 (E_RNA)
where:
Base-Base interactions energy: -411.503
where: short stacking energy: -161.360
Base-Backbone interact. energy: -0.042
local terms energy: -147.437319
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -44.138
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: 1
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -563.787222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.787222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.266535 (E_RNA)
where:
Base-Base interactions energy: -419.506
where: short stacking energy: -157.599
Base-Backbone interact. energy: -0.080
local terms energy: -144.679919
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -47.059
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: 7, replica: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -512.641221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.882954 (E_RNA)
where:
Base-Base interactions energy: -378.681
where: short stacking energy: -142.665
Base-Backbone interact. energy: 3.467
local terms energy: -137.669257
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -22.391
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -41.086
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: 8, replica: 5
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -484.590492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.590492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.892800 (E_RNA)
where:
Base-Base interactions energy: -366.834
where: short stacking energy: -137.446
Base-Backbone interact. energy: -0.490
local terms energy: -117.568715
where:
bonds (distance) C4'-P energy: -22.513
bonds (distance) P-C4' energy: -23.845
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -12.293
tors. eta vs tors. theta energy: -34.761
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: 2
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -435.828166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.828166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.290065 (E_RNA)
where:
Base-Base interactions energy: -326.031
where: short stacking energy: -117.668
Base-Backbone interact. energy: -1.150
local terms energy: -111.108715
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -15.878
flat angles P-C4'-P energy: -14.688
tors. eta vs tors. theta energy: -28.370
Dist. restrs. and SS energy: 2.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -450.659039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.659039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.028981 (E_RNA)
where:
Base-Base interactions energy: -349.841
where: short stacking energy: -128.282
Base-Backbone interact. energy: -0.132
local terms energy: -104.056109
where:
bonds (distance) C4'-P energy: -16.915
bonds (distance) P-C4' energy: -15.556
flat angles C4'-P-C4' energy: -24.417
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -31.090
Dist. restrs. and SS energy: 3.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -594.341121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.341121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.464468 (E_RNA)
where:
Base-Base interactions energy: -428.071
where: short stacking energy: -167.175
Base-Backbone interact. energy: -0.011
local terms energy: -166.458024
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -51.591
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -585.246576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.246576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.533407 (E_RNA)
where:
Base-Base interactions energy: -429.708
where: short stacking energy: -171.447
Base-Backbone interact. energy: -0.105
local terms energy: -155.720816
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -48.934
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: 3, replica: 3
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -570.673622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.673622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.036542 (E_RNA)
where:
Base-Base interactions energy: -415.339
where: short stacking energy: -160.611
Base-Backbone interact. energy: -0.095
local terms energy: -155.603008
where:
bonds (distance) C4'-P energy: -26.897
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -49.561
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: 4, replica: 7
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -558.840811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.840811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.438297 (E_RNA)
where:
Base-Base interactions energy: -407.352
where: short stacking energy: -161.723
Base-Backbone interact. energy: -0.247
local terms energy: -151.839711
where:
bonds (distance) C4'-P energy: -29.588
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -46.316
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: 8
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -551.353653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.353653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.863489 (E_RNA)
where:
Base-Base interactions energy: -402.316
where: short stacking energy: -154.430
Base-Backbone interact. energy: 0.817
local terms energy: -152.731472
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -551.169671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.169671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.432611 (E_RNA)
where:
Base-Base interactions energy: -411.039
where: short stacking energy: -164.214
Base-Backbone interact. energy: -0.000
local terms energy: -140.652679
where:
bonds (distance) C4'-P energy: -15.478
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -33.048
flat angles P-C4'-P energy: -17.574
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -509.870374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.870374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.094127 (E_RNA)
where:
Base-Base interactions energy: -379.336
where: short stacking energy: -139.950
Base-Backbone interact. energy: 0.903
local terms energy: -131.660476
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -27.452
flat angles P-C4'-P energy: -18.791
tors. eta vs tors. theta energy: -35.691
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: 8, replica: 5
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -475.281183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.281183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.335170 (E_RNA)
where:
Base-Base interactions energy: -343.955
where: short stacking energy: -125.781
Base-Backbone interact. energy: -0.859
local terms energy: -131.520751
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -28.204
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -34.356
Dist. restrs. and SS energy: 1.054 (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: 2
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -430.989660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.989660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.321407 (E_RNA)
where:
Base-Base interactions energy: -322.518
where: short stacking energy: -110.576
Base-Backbone interact. energy: -0.378
local terms energy: -114.425436
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -22.905
flat angles P-C4'-P energy: -15.568
tors. eta vs tors. theta energy: -27.864
Dist. restrs. and SS energy: 6.332 (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: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -468.160481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.160481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.673248 (E_RNA)
where:
Base-Base interactions energy: -342.866
where: short stacking energy: -128.298
Base-Backbone interact. energy: -0.206
local terms energy: -126.697799
where:
bonds (distance) C4'-P energy: -20.008
bonds (distance) P-C4' energy: -24.296
flat angles C4'-P-C4' energy: -24.862
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -33.667
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -589.097526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.097526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.239028 (E_RNA)
where:
Base-Base interactions energy: -429.371
where: short stacking energy: -169.657
Base-Backbone interact. energy: -0.239
local terms energy: -159.628989
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -46.629
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: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -582.780242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.780242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.823396 (E_RNA)
where:
Base-Base interactions energy: -426.781
where: short stacking energy: -170.692
Base-Backbone interact. energy: -0.000
local terms energy: -156.480823
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -22.201
tors. eta vs tors. theta energy: -46.337
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -573.310268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.310268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.530162 (E_RNA)
where:
Base-Base interactions energy: -417.982
where: short stacking energy: -166.010
Base-Backbone interact. energy: -0.006
local terms energy: -155.541973
where:
bonds (distance) C4'-P energy: -21.159
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -49.334
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: 3
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -558.118097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.118097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.241206 (E_RNA)
where:
Base-Base interactions energy: -419.430
where: short stacking energy: -160.920
Base-Backbone interact. energy: -0.004
local terms energy: -138.806650
where:
bonds (distance) C4'-P energy: -25.167
bonds (distance) P-C4' energy: -17.670
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -45.725
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: 1
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -564.640132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.640132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.057023 (E_RNA)
where:
Base-Base interactions energy: -407.703
where: short stacking energy: -156.156
Base-Backbone interact. energy: 0.148
local terms energy: -157.502367
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -25.734
tors. eta vs tors. theta energy: -45.767
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: 6, replica: 8
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -547.530126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.280494 (E_RNA)
where:
Base-Base interactions energy: -398.096
where: short stacking energy: -153.888
Base-Backbone interact. energy: -0.402
local terms energy: -150.527993
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -24.033
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -46.862
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -494.200461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.200461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.991629 (E_RNA)
where:
Base-Base interactions energy: -365.756
where: short stacking energy: -135.406
Base-Backbone interact. energy: 1.798
local terms energy: -131.033967
where:
bonds (distance) C4'-P energy: -18.894
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -23.323
tors. eta vs tors. theta energy: -36.329
Dist. restrs. and SS energy: 0.791 (S_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: 38
Temperature: 1.250000
Total energy: -492.080305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.080305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.627379 (E_RNA)
where:
Base-Base interactions energy: -343.373
where: short stacking energy: -130.149
Base-Backbone interact. energy: -0.347
local terms energy: -148.907385
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -36.692
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: 9, replica: 4
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -460.664961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.664961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.207904 (E_RNA)
where:
Base-Base interactions energy: -352.075
where: short stacking energy: -135.883
Base-Backbone interact. energy: -0.537
local terms energy: -115.596119
where:
bonds (distance) C4'-P energy: -21.201
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -12.902
tors. eta vs tors. theta energy: -37.570
Dist. restrs. and SS energy: 7.543 (S_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: 38
Temperature: 1.350000
Total energy: -465.320268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.320268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.920344 (E_RNA)
where:
Base-Base interactions energy: -333.545
where: short stacking energy: -134.100
Base-Backbone interact. energy: 0.711
local terms energy: -134.086137
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -19.668
tors. eta vs tors. theta energy: -35.892
Dist. restrs. and SS energy: 1.600 (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: 10
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -579.755205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.755205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.913330 (E_RNA)
where:
Base-Base interactions energy: -420.514
where: short stacking energy: -165.548
Base-Backbone interact. energy: -0.007
local terms energy: -159.392735
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -24.775
tors. eta vs tors. theta energy: -47.581
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: 6
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -577.936153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.936153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.203594 (E_RNA)
where:
Base-Base interactions energy: -426.311
where: short stacking energy: -172.157
Base-Backbone interact. energy: -0.011
local terms energy: -151.881576
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -47.659
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: 7
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -575.618377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.618377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.836954 (E_RNA)
where:
Base-Base interactions energy: -422.432
where: short stacking energy: -165.893
Base-Backbone interact. energy: -0.008
local terms energy: -153.397127
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -43.997
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: 4, replica: 1
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -556.793883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.793883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.066031 (E_RNA)
where:
Base-Base interactions energy: -405.178
where: short stacking energy: -161.741
Base-Backbone interact. energy: -0.053
local terms energy: -153.054261
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -18.846
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -26.187
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -566.558181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.558181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.761403 (E_RNA)
where:
Base-Base interactions energy: -411.995
where: short stacking energy: -162.784
Base-Backbone interact. energy: -0.173
local terms energy: -154.593081
where:
bonds (distance) C4'-P energy: -24.176
bonds (distance) P-C4' energy: -28.647
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -49.175
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: 39
Temperature: 1.150000
Total energy: -545.064945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.064945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.075063 (E_RNA)
where:
Base-Base interactions energy: -390.171
where: short stacking energy: -146.331
Base-Backbone interact. energy: -0.193
local terms energy: -155.710348
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -33.716
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -503.291549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.291549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.835864 (E_RNA)
where:
Base-Base interactions energy: -370.867
where: short stacking energy: -131.017
Base-Backbone interact. energy: 1.337
local terms energy: -134.305947
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -22.327
tors. eta vs tors. theta energy: -34.276
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: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -490.051513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.051513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.394174 (E_RNA)
where:
Base-Base interactions energy: -365.828
where: short stacking energy: -133.338
Base-Backbone interact. energy: -0.039
local terms energy: -124.527334
where:
bonds (distance) C4'-P energy: -17.552
bonds (distance) P-C4' energy: -22.550
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -37.633
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: 4
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -455.629223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.629223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.868297 (E_RNA)
where:
Base-Base interactions energy: -331.174
where: short stacking energy: -122.445
Base-Backbone interact. energy: -0.230
local terms energy: -129.464329
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -20.738
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -36.472
Dist. restrs. and SS energy: 5.239 (S_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: 39
Temperature: 1.350000
Total energy: -458.855758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.855758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.212361 (E_RNA)
where:
Base-Base interactions energy: -345.129
where: short stacking energy: -127.405
Base-Backbone interact. energy: 1.933
local terms energy: -118.016273
where:
bonds (distance) C4'-P energy: -21.696
bonds (distance) P-C4' energy: -18.888
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -37.453
Dist. restrs. and SS energy: 2.357 (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: 10
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -589.025592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.025592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.060407 (E_RNA)
where:
Base-Base interactions energy: -425.707
where: short stacking energy: -163.787
Base-Backbone interact. energy: -0.134
local terms energy: -163.904039
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -46.947
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -577.314883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.314883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.358124 (E_RNA)
where:
Base-Base interactions energy: -423.182
where: short stacking energy: -162.822
Base-Backbone interact. energy: -0.030
local terms energy: -154.331694
where:
bonds (distance) C4'-P energy: -26.691
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -28.068
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -47.957
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -572.489027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.489027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.617584 (E_RNA)
where:
Base-Base interactions energy: -416.680
where: short stacking energy: -166.109
Base-Backbone interact. energy: -0.115
local terms energy: -155.822275
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -46.376
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: 7
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -562.421906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.421906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.758758 (E_RNA)
where:
Base-Base interactions energy: -412.809
where: short stacking energy: -163.378
Base-Backbone interact. energy: -0.105
local terms energy: -149.844095
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -31.977
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -19.488
tors. eta vs tors. theta energy: -44.840
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: 8
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -538.361501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.361501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.720983 (E_RNA)
where:
Base-Base interactions energy: -400.795
where: short stacking energy: -150.121
Base-Backbone interact. energy: -0.047
local terms energy: -143.066074
where:
bonds (distance) C4'-P energy: -27.397
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -42.439
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.187 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -536.183389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.183389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.369791 (E_RNA)
where:
Base-Base interactions energy: -399.985
where: short stacking energy: -157.934
Base-Backbone interact. energy: -0.040
local terms energy: -136.344821
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -14.765
tors. eta vs tors. theta energy: -45.709
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: 40
Temperature: 1.200000
Total energy: -500.870780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.870780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.468256 (E_RNA)
where:
Base-Base interactions energy: -365.484
where: short stacking energy: -140.333
Base-Backbone interact. energy: 0.670
local terms energy: -136.654532
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -24.104
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -41.072
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: 9
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -492.901811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.901811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.678995 (E_RNA)
where:
Base-Base interactions energy: -381.801
where: short stacking energy: -147.985
Base-Backbone interact. energy: 3.214
local terms energy: -115.092582
where:
bonds (distance) C4'-P energy: -17.195
bonds (distance) P-C4' energy: -19.913
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -16.542
tors. eta vs tors. theta energy: -36.487
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: 9, replica: 2
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -466.393382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.393382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.408310 (E_RNA)
where:
Base-Base interactions energy: -356.594
where: short stacking energy: -125.132
Base-Backbone interact. energy: -1.107
local terms energy: -110.708197
where:
bonds (distance) C4'-P energy: -18.925
bonds (distance) P-C4' energy: -20.571
flat angles C4'-P-C4' energy: -16.661
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -35.654
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -468.482030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.482030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.705658 (E_RNA)
where:
Base-Base interactions energy: -336.544
where: short stacking energy: -120.569
Base-Backbone interact. energy: -0.604
local terms energy: -134.558227
where:
bonds (distance) C4'-P energy: -20.134
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -37.566
Dist. restrs. and SS energy: 3.224 (S_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: 41
Temperature: 0.900000
Total energy: -586.727118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.727118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.850931 (E_RNA)
where:
Base-Base interactions energy: -430.219
where: short stacking energy: -173.637
Base-Backbone interact. energy: -0.005
local terms energy: -156.626877
where:
bonds (distance) C4'-P energy: -20.401
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -582.665473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.665473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.013618 (E_RNA)
where:
Base-Base interactions energy: -421.748
where: short stacking energy: -171.325
Base-Backbone interact. energy: -0.004
local terms energy: -161.261930
where:
bonds (distance) C4'-P energy: -29.154
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -51.224
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: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -566.567934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.567934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.886762 (E_RNA)
where:
Base-Base interactions energy: -430.570
where: short stacking energy: -168.352
Base-Backbone interact. energy: -0.001
local terms energy: -136.563690
where:
bonds (distance) C4'-P energy: -21.005
bonds (distance) P-C4' energy: -21.965
flat angles C4'-P-C4' energy: -26.664
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -558.790242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.790242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.937393 (E_RNA)
where:
Base-Base interactions energy: -403.862
where: short stacking energy: -162.544
Base-Backbone interact. energy: -0.068
local terms energy: -156.008184
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -24.194
flat angles C4'-P-C4' energy: -35.592
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 1.147 (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: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -553.274544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.799042 (E_RNA)
where:
Base-Base interactions energy: -409.289
where: short stacking energy: -159.220
Base-Backbone interact. energy: 1.184
local terms energy: -145.693904
where:
bonds (distance) C4'-P energy: -22.691
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -45.032
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: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -519.541509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.541509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.222005 (E_RNA)
where:
Base-Base interactions energy: -383.895
where: short stacking energy: -152.172
Base-Backbone interact. energy: -0.758
local terms energy: -135.569331
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -26.050
flat angles C4'-P-C4' energy: -20.717
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -41.779
Dist. restrs. and SS energy: 0.680 (S_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: 41
Temperature: 1.200000
Total energy: -540.865601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.865601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.375269 (E_RNA)
where:
Base-Base interactions energy: -401.663
where: short stacking energy: -148.950
Base-Backbone interact. energy: -0.069
local terms energy: -139.642845
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -20.578
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -44.182
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: 8, replica: 2
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -489.651054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.651054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.859523 (E_RNA)
where:
Base-Base interactions energy: -369.043
where: short stacking energy: -137.893
Base-Backbone interact. energy: 0.396
local terms energy: -121.212819
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -15.882
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -37.223
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: 41
Temperature: 1.300000
Total energy: -474.259887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.259887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.629601 (E_RNA)
where:
Base-Base interactions energy: -348.094
where: short stacking energy: -129.044
Base-Backbone interact. energy: -2.059
local terms energy: -125.477009
where:
bonds (distance) C4'-P energy: -18.012
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -29.106
flat angles P-C4'-P energy: -18.837
tors. eta vs tors. theta energy: -35.868
Dist. restrs. and SS energy: 1.370 (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: 4
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -471.333325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.333325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.463764 (E_RNA)
where:
Base-Base interactions energy: -347.843
where: short stacking energy: -132.566
Base-Backbone interact. energy: -0.213
local terms energy: -125.407370
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -15.140
tors. eta vs tors. theta energy: -38.501
Dist. restrs. and SS energy: 2.130 (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: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -585.353486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.353486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.385891 (E_RNA)
where:
Base-Base interactions energy: -417.787
where: short stacking energy: -164.433
Base-Backbone interact. energy: -0.005
local terms energy: -167.593457
where:
bonds (distance) C4'-P energy: -32.592
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -28.278
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -592.989779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.989779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.162374 (E_RNA)
where:
Base-Base interactions energy: -432.312
where: short stacking energy: -172.944
Base-Backbone interact. energy: -0.002
local terms energy: -160.848308
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -52.012
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: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -580.273614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.273614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.437297 (E_RNA)
where:
Base-Base interactions energy: -425.765
where: short stacking energy: -172.250
Base-Backbone interact. energy: -0.239
local terms energy: -154.433999
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -23.646
tors. eta vs tors. theta energy: -49.268
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: 42
Temperature: 1.050000
Total energy: -561.339685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.339685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.948296 (E_RNA)
where:
Base-Base interactions energy: -404.824
where: short stacking energy: -160.978
Base-Backbone interact. energy: -0.198
local terms energy: -156.926473
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -47.033
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: 5, replica: 5
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -524.026694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.026694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.497499 (E_RNA)
where:
Base-Base interactions energy: -375.960
where: short stacking energy: -142.160
Base-Backbone interact. energy: -0.886
local terms energy: -147.652219
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -25.828
tors. eta vs tors. theta energy: -38.471
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: 6, replica: 8
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -535.292107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.292107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.647450 (E_RNA)
where:
Base-Base interactions energy: -390.918
where: short stacking energy: -154.269
Base-Backbone interact. energy: -0.618
local terms energy: -144.111070
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -24.707
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -43.406
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: 3
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -523.218062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.218062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.544191 (E_RNA)
where:
Base-Base interactions energy: -386.942
where: short stacking energy: -146.790
Base-Backbone interact. energy: -0.001
local terms energy: -136.601635
where:
bonds (distance) C4'-P energy: -23.128
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -25.189
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -43.954
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: 8, replica: 2
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -476.450027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.450027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.716378 (E_RNA)
where:
Base-Base interactions energy: -356.902
where: short stacking energy: -130.661
Base-Backbone interact. energy: -1.044
local terms energy: -118.769753
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -14.007
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -18.237
tors. eta vs tors. theta energy: -36.165
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -459.615446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.615446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.437014 (E_RNA)
where:
Base-Base interactions energy: -338.963
where: short stacking energy: -122.179
Base-Backbone interact. energy: -0.168
local terms energy: -122.306542
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -27.978
flat angles P-C4'-P energy: -14.885
tors. eta vs tors. theta energy: -37.659
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -447.269912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.269912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.223500 (E_RNA)
where:
Base-Base interactions energy: -337.186
where: short stacking energy: -122.961
Base-Backbone interact. energy: -0.275
local terms energy: -111.763014
where:
bonds (distance) C4'-P energy: -17.668
bonds (distance) P-C4' energy: -19.643
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -16.868
tors. eta vs tors. theta energy: -31.952
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -589.675908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.675908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.952027 (E_RNA)
where:
Base-Base interactions energy: -422.323
where: short stacking energy: -165.802
Base-Backbone interact. energy: -0.001
local terms energy: -167.628491
where:
bonds (distance) C4'-P energy: -32.337
bonds (distance) P-C4' energy: -33.179
flat angles C4'-P-C4' energy: -33.218
flat angles P-C4'-P energy: -21.371
tors. eta vs tors. theta energy: -47.523
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: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -585.173753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.173753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.405188 (E_RNA)
where:
Base-Base interactions energy: -431.964
where: short stacking energy: -175.451
Base-Backbone interact. energy: -0.051
local terms energy: -153.390336
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -47.627
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: 10
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -579.766359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.766359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.928968 (E_RNA)
where:
Base-Base interactions energy: -419.158
where: short stacking energy: -164.659
Base-Backbone interact. energy: -0.001
local terms energy: -160.770693
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -33.985
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -48.861
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: 7
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -575.045923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.045923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.500761 (E_RNA)
where:
Base-Base interactions energy: -410.834
where: short stacking energy: -165.074
Base-Backbone interact. energy: 0.631
local terms energy: -165.297258
where:
bonds (distance) C4'-P energy: -32.389
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -34.260
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -47.583
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: 5, replica: 5
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -526.728664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.728664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.895999 (E_RNA)
where:
Base-Base interactions energy: -372.360
where: short stacking energy: -146.195
Base-Backbone interact. energy: -0.830
local terms energy: -153.705727
where:
bonds (distance) C4'-P energy: -27.709
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -33.445
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -41.445
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: 6, replica: 8
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -532.538668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.538668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.003828 (E_RNA)
where:
Base-Base interactions energy: -382.146
where: short stacking energy: -145.132
Base-Backbone interact. energy: -0.238
local terms energy: -151.543738
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -41.618
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -531.343355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.343355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.447037 (E_RNA)
where:
Base-Base interactions energy: -404.966
where: short stacking energy: -158.877
Base-Backbone interact. energy: -0.061
local terms energy: -126.419767
where:
bonds (distance) C4'-P energy: -20.838
bonds (distance) P-C4' energy: -13.332
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -19.404
tors. eta vs tors. theta energy: -44.126
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: 43
Temperature: 1.250000
Total energy: -492.687576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.687576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.278409 (E_RNA)
where:
Base-Base interactions energy: -354.894
where: short stacking energy: -137.039
Base-Backbone interact. energy: -0.147
local terms energy: -142.236841
where:
bonds (distance) C4'-P energy: -24.355
bonds (distance) P-C4' energy: -28.122
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -40.924
Dist. restrs. and SS energy: 4.591 (S_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: 43
Temperature: 1.300000
Total energy: -493.070525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.070525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.926053 (E_RNA)
where:
Base-Base interactions energy: -376.873
where: short stacking energy: -141.896
Base-Backbone interact. energy: -0.520
local terms energy: -116.533535
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -21.892
flat angles C4'-P-C4' energy: -25.373
flat angles P-C4'-P energy: -9.303
tors. eta vs tors. theta energy: -37.382
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: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -490.344605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.503946 (E_RNA)
where:
Base-Base interactions energy: -366.341
where: short stacking energy: -136.095
Base-Backbone interact. energy: 1.214
local terms energy: -126.377405
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -23.676
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -19.062
tors. eta vs tors. theta energy: -37.465
Dist. restrs. and SS energy: 1.159 (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: 1
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -592.031147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.199849 (E_RNA)
where:
Base-Base interactions energy: -424.565
where: short stacking energy: -167.951
Base-Backbone interact. energy: -0.122
local terms energy: -167.513482
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -50.895
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: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -583.705464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.000820 (E_RNA)
where:
Base-Base interactions energy: -422.684
where: short stacking energy: -159.935
Base-Backbone interact. energy: -0.002
local terms energy: -161.314281
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -31.933
flat angles C4'-P-C4' energy: -32.926
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -47.840
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: 7
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -568.212961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.212961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.685866 (E_RNA)
where:
Base-Base interactions energy: -410.695
where: short stacking energy: -160.253
Base-Backbone interact. energy: 1.305
local terms energy: -159.296241
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -49.152
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: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -568.553345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.933875 (E_RNA)
where:
Base-Base interactions energy: -415.194
where: short stacking energy: -163.865
Base-Backbone interact. energy: -0.071
local terms energy: -153.668707
where:
bonds (distance) C4'-P energy: -28.244
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -47.208
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: 5, replica: 8
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -520.793794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.793794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.049489 (E_RNA)
where:
Base-Base interactions energy: -387.525
where: short stacking energy: -148.445
Base-Backbone interact. energy: -0.671
local terms energy: -134.112332
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -16.717
tors. eta vs tors. theta energy: -37.588
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -514.219222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.219222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.519982 (E_RNA)
where:
Base-Base interactions energy: -367.520
where: short stacking energy: -132.691
Base-Backbone interact. energy: -0.292
local terms energy: -146.707435
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -30.176
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -15.562
tors. eta vs tors. theta energy: -40.636
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: 7, replica: 3
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -521.351987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.351987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.492107 (E_RNA)
where:
Base-Base interactions energy: -394.176
where: short stacking energy: -155.718
Base-Backbone interact. energy: -0.141
local terms energy: -128.022206
where:
bonds (distance) C4'-P energy: -22.475
bonds (distance) P-C4' energy: -11.314
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -473.485852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.485852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.128874 (E_RNA)
where:
Base-Base interactions energy: -346.886
where: short stacking energy: -126.837
Base-Backbone interact. energy: -0.074
local terms energy: -128.169377
where:
bonds (distance) C4'-P energy: -17.968
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 1.643 (S_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: 44
Temperature: 1.300000
Total energy: -473.705309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.705309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.645262 (E_RNA)
where:
Base-Base interactions energy: -360.021
where: short stacking energy: -138.521
Base-Backbone interact. energy: 1.258
local terms energy: -115.882218
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -20.176
flat angles C4'-P-C4' energy: -22.983
flat angles P-C4'-P energy: -9.599
tors. eta vs tors. theta energy: -37.818
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -469.323718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.323718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.531064 (E_RNA)
where:
Base-Base interactions energy: -365.132
where: short stacking energy: -136.465
Base-Backbone interact. energy: 0.254
local terms energy: -105.652902
where:
bonds (distance) C4'-P energy: -13.559
bonds (distance) P-C4' energy: -20.085
flat angles C4'-P-C4' energy: -23.853
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -34.275
Dist. restrs. and SS energy: 1.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -585.045833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.045833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.599968 (E_RNA)
where:
Base-Base interactions energy: -412.442
where: short stacking energy: -165.967
Base-Backbone interact. energy: -0.005
local terms energy: -173.153674
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -30.893
flat angles C4'-P-C4' energy: -35.097
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -47.488
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: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -573.698318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.698318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.866962 (E_RNA)
where:
Base-Base interactions energy: -414.289
where: short stacking energy: -158.015
Base-Backbone interact. energy: -0.006
local terms energy: -159.571664
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -24.941
tors. eta vs tors. theta energy: -46.555
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: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -573.658749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.658749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.780294 (E_RNA)
where:
Base-Base interactions energy: -420.347
where: short stacking energy: -162.314
Base-Backbone interact. energy: -0.245
local terms energy: -153.188289
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -22.980
tors. eta vs tors. theta energy: -44.779
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -574.519404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.519404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.701609 (E_RNA)
where:
Base-Base interactions energy: -417.036
where: short stacking energy: -162.582
Base-Backbone interact. energy: -0.328
local terms energy: -157.337503
where:
bonds (distance) C4'-P energy: -23.818
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -49.910
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -525.691565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.691565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.423674 (E_RNA)
where:
Base-Base interactions energy: -383.021
where: short stacking energy: -146.094
Base-Backbone interact. energy: -1.056
local terms energy: -145.027762
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -40.954
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -530.345614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.345614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.686469 (E_RNA)
where:
Base-Base interactions energy: -391.547
where: short stacking energy: -149.726
Base-Backbone interact. energy: -0.046
local terms energy: -139.093078
where:
bonds (distance) C4'-P energy: -21.667
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -42.147
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: 7, replica: 5
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -511.936696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.285352 (E_RNA)
where:
Base-Base interactions energy: -380.108
where: short stacking energy: -141.879
Base-Backbone interact. energy: -0.425
local terms energy: -131.753079
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -26.283
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -36.795
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: 8, replica: 2
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -488.777808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.777808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.060804 (E_RNA)
where:
Base-Base interactions energy: -363.190
where: short stacking energy: -138.595
Base-Backbone interact. energy: -0.452
local terms energy: -125.418688
where:
bonds (distance) C4'-P energy: -20.657
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -23.017
flat angles P-C4'-P energy: -8.962
tors. eta vs tors. theta energy: -43.651
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: 4
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -451.249942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.249942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.441522 (E_RNA)
where:
Base-Base interactions energy: -337.017
where: short stacking energy: -120.688
Base-Backbone interact. energy: -0.180
local terms energy: -116.244831
where:
bonds (distance) C4'-P energy: -21.544
bonds (distance) P-C4' energy: -19.151
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -17.071
tors. eta vs tors. theta energy: -31.615
Dist. restrs. and SS energy: 2.192 (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: 9
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -483.875594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.875594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.008570 (E_RNA)
where:
Base-Base interactions energy: -355.289
where: short stacking energy: -128.552
Base-Backbone interact. energy: 1.286
local terms energy: -131.005505
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -23.021
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -34.673
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: 1
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -589.736830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.736830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.909186 (E_RNA)
where:
Base-Base interactions energy: -426.481
where: short stacking energy: -169.656
Base-Backbone interact. energy: -0.003
local terms energy: -163.425321
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -32.357
flat angles C4'-P-C4' energy: -34.189
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -49.403
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: 6
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -587.434763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.434763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.547003 (E_RNA)
where:
Base-Base interactions energy: -425.552
where: short stacking energy: -166.212
Base-Backbone interact. energy: -0.049
local terms energy: -161.945319
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -28.521
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -48.719
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: 3, replica: 10
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -578.472820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.472820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.646183 (E_RNA)
where:
Base-Base interactions energy: -417.240
where: short stacking energy: -164.178
Base-Backbone interact. energy: -0.000
local terms energy: -162.489764
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -36.167
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -567.352650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.352650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.673209 (E_RNA)
where:
Base-Base interactions energy: -418.618
where: short stacking energy: -166.761
Base-Backbone interact. energy: -0.002
local terms energy: -149.052684
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -20.571
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -21.880
tors. eta vs tors. theta energy: -48.882
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: 8
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -539.257837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.257837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.795919 (E_RNA)
where:
Base-Base interactions energy: -384.245
where: short stacking energy: -146.237
Base-Backbone interact. energy: -0.215
local terms energy: -157.821242
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -31.726
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -40.392
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.485 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -518.345347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.345347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.249589 (E_RNA)
where:
Base-Base interactions energy: -382.606
where: short stacking energy: -142.884
Base-Backbone interact. energy: -0.030
local terms energy: -136.612911
where:
bonds (distance) C4'-P energy: -20.161
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -41.982
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: 7, replica: 2
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -490.120878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.405502 (E_RNA)
where:
Base-Base interactions energy: -364.370
where: short stacking energy: -131.750
Base-Backbone interact. energy: -0.557
local terms energy: -125.478416
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -23.480
flat angles C4'-P-C4' energy: -21.026
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -42.613
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: 5
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -494.089408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.089408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.650127 (E_RNA)
where:
Base-Base interactions energy: -371.618
where: short stacking energy: -132.476
Base-Backbone interact. energy: 0.153
local terms energy: -123.185312
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -30.546
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: 9, replica: 9
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -484.917002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.917002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.141863 (E_RNA)
where:
Base-Base interactions energy: -364.500
where: short stacking energy: -139.337
Base-Backbone interact. energy: -0.562
local terms energy: -120.080035
where:
bonds (distance) C4'-P energy: -17.462
bonds (distance) P-C4' energy: -20.842
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -34.026
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: 4
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -435.699327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.580230 (E_RNA)
where:
Base-Base interactions energy: -337.168
where: short stacking energy: -129.137
Base-Backbone interact. energy: -0.139
local terms energy: -107.273157
where:
bonds (distance) C4'-P energy: -12.996
bonds (distance) P-C4' energy: -21.313
flat angles C4'-P-C4' energy: -21.425
flat angles P-C4'-P energy: -17.705
tors. eta vs tors. theta energy: -33.834
Dist. restrs. and SS energy: 8.881 (S_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: 47
Temperature: 0.900000
Total energy: -584.818728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.946611 (E_RNA)
where:
Base-Base interactions energy: -428.826
where: short stacking energy: -163.745
Base-Backbone interact. energy: -0.001
local terms energy: -156.120138
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -45.658
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: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -582.084397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.084397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.321930 (E_RNA)
where:
Base-Base interactions energy: -414.524
where: short stacking energy: -163.394
Base-Backbone interact. energy: 0.367
local terms energy: -168.164237
where:
bonds (distance) C4'-P energy: -29.074
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -33.228
flat angles P-C4'-P energy: -25.961
tors. eta vs tors. theta energy: -47.581
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: 47
Temperature: 1.000000
Total energy: -567.496797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.496797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.584786 (E_RNA)
where:
Base-Base interactions energy: -420.040
where: short stacking energy: -169.308
Base-Backbone interact. energy: -0.007
local terms energy: -147.537678
where:
bonds (distance) C4'-P energy: -25.469
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -14.554
tors. eta vs tors. theta energy: -49.999
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: 8
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -539.240603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.240603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.440530 (E_RNA)
where:
Base-Base interactions energy: -392.388
where: short stacking energy: -148.830
Base-Backbone interact. energy: -0.014
local terms energy: -147.038400
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -40.237
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: 47
Temperature: 1.100000
Total energy: -563.070886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.070886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.777080 (E_RNA)
where:
Base-Base interactions energy: -404.686
where: short stacking energy: -161.736
Base-Backbone interact. energy: -0.008
local terms energy: -159.082722
where:
bonds (distance) C4'-P energy: -21.349
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -24.768
tors. eta vs tors. theta energy: -49.243
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: 6, replica: 3
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -528.786125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.786125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.969434 (E_RNA)
where:
Base-Base interactions energy: -396.681
where: short stacking energy: -148.820
Base-Backbone interact. energy: -0.527
local terms energy: -131.761428
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -18.533
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -43.078
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: 47
Temperature: 1.200000
Total energy: -501.006042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.006042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.903026 (E_RNA)
where:
Base-Base interactions energy: -371.029
where: short stacking energy: -143.250
Base-Backbone interact. energy: -0.429
local terms energy: -130.445286
where:
bonds (distance) C4'-P energy: -20.734
bonds (distance) P-C4' energy: -22.521
flat angles C4'-P-C4' energy: -23.724
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -41.721
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: 8, replica: 5
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -496.313426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.313426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.860608 (E_RNA)
where:
Base-Base interactions energy: -364.314
where: short stacking energy: -138.295
Base-Backbone interact. energy: -0.329
local terms energy: -132.217882
where:
bonds (distance) C4'-P energy: -15.205
bonds (distance) P-C4' energy: -25.001
flat angles C4'-P-C4' energy: -30.283
flat angles P-C4'-P energy: -19.219
tors. eta vs tors. theta energy: -42.510
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: 9, replica: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -476.979321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.979321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.714230 (E_RNA)
where:
Base-Base interactions energy: -361.758
where: short stacking energy: -141.012
Base-Backbone interact. energy: 2.200
local terms energy: -118.156428
where:
bonds (distance) C4'-P energy: -21.353
bonds (distance) P-C4' energy: -15.282
flat angles C4'-P-C4' energy: -26.554
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -35.257
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: 10, replica: 4
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -441.821245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.821245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.200132 (E_RNA)
where:
Base-Base interactions energy: -333.346
where: short stacking energy: -124.501
Base-Backbone interact. energy: -0.137
local terms energy: -109.717119
where:
bonds (distance) C4'-P energy: -22.883
bonds (distance) P-C4' energy: -23.576
flat angles C4'-P-C4' energy: -18.489
flat angles P-C4'-P energy: -12.744
tors. eta vs tors. theta energy: -32.024
Dist. restrs. and SS energy: 1.379 (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: 1
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -589.449957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.449957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.545517 (E_RNA)
where:
Base-Base interactions energy: -424.981
where: short stacking energy: -170.629
Base-Backbone interact. energy: -0.068
local terms energy: -165.726482
where:
bonds (distance) C4'-P energy: -31.716
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -46.706
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -580.312656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.312656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.591621 (E_RNA)
where:
Base-Base interactions energy: -421.537
where: short stacking energy: -164.916
Base-Backbone interact. energy: -0.308
local terms energy: -158.952976
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -20.991
tors. eta vs tors. theta energy: -48.563
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -574.988973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.988973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.172849 (E_RNA)
where:
Base-Base interactions energy: -415.522
where: short stacking energy: -163.503
Base-Backbone interact. energy: -0.001
local terms energy: -159.649919
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -46.834
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: 8
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -544.613722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.613722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.968537 (E_RNA)
where:
Base-Base interactions energy: -397.131
where: short stacking energy: -154.930
Base-Backbone interact. energy: -0.578
local terms energy: -150.259410
where:
bonds (distance) C4'-P energy: -28.466
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -45.175
Dist. restrs. and SS energy: 3.355 (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: 3
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -550.858392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.858392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.309572 (E_RNA)
where:
Base-Base interactions energy: -403.761
where: short stacking energy: -155.219
Base-Backbone interact. energy: -0.005
local terms energy: -147.542842
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -27.944
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -41.528
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: 6, replica: 7
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -559.158040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.158040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.654948 (E_RNA)
where:
Base-Base interactions energy: -401.804
where: short stacking energy: -156.029
Base-Backbone interact. energy: -0.122
local terms energy: -157.728858
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -33.517
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -47.517
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: 7, replica: 2
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -527.398000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.398000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.273913 (E_RNA)
where:
Base-Base interactions energy: -384.251
where: short stacking energy: -145.410
Base-Backbone interact. energy: -0.438
local terms energy: -143.585080
where:
bonds (distance) C4'-P energy: -25.939
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -43.425
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -511.435475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.435475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.764193 (E_RNA)
where:
Base-Base interactions energy: -374.959
where: short stacking energy: -144.637
Base-Backbone interact. energy: -0.812
local terms energy: -136.072647
where:
bonds (distance) C4'-P energy: -20.065
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -23.006
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -45.020
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -474.310154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.310154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.588667 (E_RNA)
where:
Base-Base interactions energy: -353.157
where: short stacking energy: -125.087
Base-Backbone interact. energy: 3.818
local terms energy: -130.249450
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -23.761
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -37.144
Dist. restrs. and SS energy: 5.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -442.487030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.487030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.818767 (E_RNA)
where:
Base-Base interactions energy: -336.372
where: short stacking energy: -130.265
Base-Backbone interact. energy: -0.219
local terms energy: -112.228316
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -21.769
flat angles P-C4'-P energy: -13.435
tors. eta vs tors. theta energy: -31.836
Dist. restrs. and SS energy: 6.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -583.408798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.408798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.650175 (E_RNA)
where:
Base-Base interactions energy: -427.130
where: short stacking energy: -169.695
Base-Backbone interact. energy: -0.034
local terms energy: -156.486530
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -47.756
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: 2, replica: 10
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -573.088123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.088123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.620089 (E_RNA)
where:
Base-Base interactions energy: -417.192
where: short stacking energy: -166.491
Base-Backbone interact. energy: -0.156
local terms energy: -157.062129
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -47.892
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -575.362415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.362415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.742590 (E_RNA)
where:
Base-Base interactions energy: -419.052
where: short stacking energy: -171.596
Base-Backbone interact. energy: -0.010
local terms energy: -156.680548
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -29.933
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -44.866
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: 4, replica: 8
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -547.088186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.088186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.256121 (E_RNA)
where:
Base-Base interactions energy: -394.201
where: short stacking energy: -150.981
Base-Backbone interact. energy: -0.394
local terms energy: -152.661576
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -27.066
tors. eta vs tors. theta energy: -40.477
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: 5, replica: 3
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -537.171870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.171870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.548110 (E_RNA)
where:
Base-Base interactions energy: -394.874
where: short stacking energy: -151.461
Base-Backbone interact. energy: -0.004
local terms energy: -142.670118
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -24.473
flat angles C4'-P-C4' energy: -25.639
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -43.108
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: 7
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -560.120179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.120179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.555747 (E_RNA)
where:
Base-Base interactions energy: -407.733
where: short stacking energy: -160.342
Base-Backbone interact. energy: -0.006
local terms energy: -152.817465
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -44.912
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: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -513.906135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.906135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.542677 (E_RNA)
where:
Base-Base interactions energy: -375.033
where: short stacking energy: -151.275
Base-Backbone interact. energy: -0.200
local terms energy: -139.309800
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -22.227
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -17.989
tors. eta vs tors. theta energy: -44.868
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: 8, replica: 9
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -466.902289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.902289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.704700 (E_RNA)
where:
Base-Base interactions energy: -337.280
where: short stacking energy: -121.203
Base-Backbone interact. energy: 0.179
local terms energy: -130.603565
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -32.324
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: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -476.888086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.888086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.405136 (E_RNA)
where:
Base-Base interactions energy: -350.465
where: short stacking energy: -134.900
Base-Backbone interact. energy: -0.671
local terms energy: -126.269475
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -13.117
tors. eta vs tors. theta energy: -39.416
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: 10, replica: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -423.074764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.074764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.728033 (E_RNA)
where:
Base-Base interactions energy: -310.544
where: short stacking energy: -121.964
Base-Backbone interact. energy: 0.507
local terms energy: -119.691105
where:
bonds (distance) C4'-P energy: -14.918
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -31.317
Dist. restrs. and SS energy: 6.653 (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: 10
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -589.714407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.714407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.788901 (E_RNA)
where:
Base-Base interactions energy: -424.390
where: short stacking energy: -164.696
Base-Backbone interact. energy: -0.001
local terms energy: -165.398753
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -27.885
tors. eta vs tors. theta energy: -50.119
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: 1
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -578.439094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.439094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.487969 (E_RNA)
where:
Base-Base interactions energy: -420.895
where: short stacking energy: -165.157
Base-Backbone interact. energy: -0.051
local terms energy: -157.542148
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -46.639
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -562.251784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.251784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.825465 (E_RNA)
where:
Base-Base interactions energy: -409.339
where: short stacking energy: -159.702
Base-Backbone interact. energy: -0.359
local terms energy: -153.128118
where:
bonds (distance) C4'-P energy: -28.101
bonds (distance) P-C4' energy: -25.867
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -41.298
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: 4, replica: 6
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -588.464291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.464291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.596632 (E_RNA)
where:
Base-Base interactions energy: -427.479
where: short stacking energy: -172.128
Base-Backbone interact. energy: -0.202
local terms energy: -160.915132
where:
bonds (distance) C4'-P energy: -23.888
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -50.503
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: 7
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -561.425339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.425339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.712342 (E_RNA)
where:
Base-Base interactions energy: -413.034
where: short stacking energy: -158.581
Base-Backbone interact. energy: -0.046
local terms energy: -148.631839
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -29.210
flat angles P-C4'-P energy: -18.409
tors. eta vs tors. theta energy: -45.389
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -528.205904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.205904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.583013 (E_RNA)
where:
Base-Base interactions energy: -397.454
where: short stacking energy: -150.897
Base-Backbone interact. energy: -0.009
local terms energy: -131.120047
where:
bonds (distance) C4'-P energy: -21.147
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -22.695
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -42.228
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: 7, replica: 9
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -490.311002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.311002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.558776 (E_RNA)
where:
Base-Base interactions energy: -360.873
where: short stacking energy: -133.933
Base-Backbone interact. energy: 3.384
local terms energy: -135.069972
where:
bonds (distance) C4'-P energy: -21.929
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -35.052
Dist. restrs. and SS energy: 2.248 (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: 2
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -499.718543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.718543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.127573 (E_RNA)
where:
Base-Base interactions energy: -374.960
where: short stacking energy: -144.807
Base-Backbone interact. energy: -0.116
local terms energy: -125.051846
where:
bonds (distance) C4'-P energy: -16.133
bonds (distance) P-C4' energy: -19.979
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -16.978
tors. eta vs tors. theta energy: -42.669
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: 50
Temperature: 1.300000
Total energy: -452.522322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.522322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.441102 (E_RNA)
where:
Base-Base interactions energy: -337.283
where: short stacking energy: -122.983
Base-Backbone interact. energy: -0.532
local terms energy: -117.626231
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -21.430
flat angles C4'-P-C4' energy: -23.691
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -34.178
Dist. restrs. and SS energy: 2.919 (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: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -469.351466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.351466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.164658 (E_RNA)
where:
Base-Base interactions energy: -353.141
where: short stacking energy: -127.327
Base-Backbone interact. energy: -0.641
local terms energy: -117.090125
where:
bonds (distance) C4'-P energy: -19.882
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -25.002
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -33.532
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -579.560874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.560874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.868080 (E_RNA)
where:
Base-Base interactions energy: -421.048
where: short stacking energy: -165.165
Base-Backbone interact. energy: -0.314
local terms energy: -160.349791
where:
bonds (distance) C4'-P energy: -31.203
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -26.405
tors. eta vs tors. theta energy: -46.971
Dist. restrs. and SS energy: 0.307 (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: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -570.272461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.272461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.945737 (E_RNA)
where:
Base-Base interactions energy: -412.298
where: short stacking energy: -160.215
Base-Backbone interact. energy: -0.027
local terms energy: -159.424954
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -32.203
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -27.251
tors. eta vs tors. theta energy: -43.663
Dist. restrs. and SS energy: 0.673 (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: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -571.462293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.462293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.660408 (E_RNA)
where:
Base-Base interactions energy: -419.042
where: short stacking energy: -166.908
Base-Backbone interact. energy: -0.002
local terms energy: -152.616884
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -24.654
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -47.991
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: 6
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -564.893783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.893783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.260622 (E_RNA)
where:
Base-Base interactions energy: -409.289
where: short stacking energy: -155.359
Base-Backbone interact. energy: -0.305
local terms energy: -155.666942
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -43.901
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: 5, replica: 7
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -555.040012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.040012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.308889 (E_RNA)
where:
Base-Base interactions energy: -406.231
where: short stacking energy: -153.784
Base-Backbone interact. energy: 2.611
local terms energy: -151.688448
where:
bonds (distance) C4'-P energy: -29.715
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -23.285
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -43.829
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: 3
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -531.429845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.429845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.764466 (E_RNA)
where:
Base-Base interactions energy: -401.990
where: short stacking energy: -152.783
Base-Backbone interact. energy: -0.029
local terms energy: -129.745465
where:
bonds (distance) C4'-P energy: -15.068
bonds (distance) P-C4' energy: -21.212
flat angles C4'-P-C4' energy: -28.563
flat angles P-C4'-P energy: -18.320
tors. eta vs tors. theta energy: -46.582
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: 51
Temperature: 1.200000
Total energy: -502.890441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.890441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.265203 (E_RNA)
where:
Base-Base interactions energy: -364.027
where: short stacking energy: -130.563
Base-Backbone interact. energy: -0.161
local terms energy: -139.077499
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -38.655
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: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -500.413364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.413364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.017457 (E_RNA)
where:
Base-Base interactions energy: -380.311
where: short stacking energy: -139.727
Base-Backbone interact. energy: -0.372
local terms energy: -124.334149
where:
bonds (distance) C4'-P energy: -19.618
bonds (distance) P-C4' energy: -17.906
flat angles C4'-P-C4' energy: -28.195
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -37.021
Dist. restrs. and SS energy: 4.604 (S_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: 51
Temperature: 1.300000
Total energy: -479.571939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.571939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.048910 (E_RNA)
where:
Base-Base interactions energy: -355.206
where: short stacking energy: -133.980
Base-Backbone interact. energy: -0.210
local terms energy: -125.632714
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -21.174
flat angles P-C4'-P energy: -15.666
tors. eta vs tors. theta energy: -39.010
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -471.074555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.074555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.652220 (E_RNA)
where:
Base-Base interactions energy: -351.162
where: short stacking energy: -134.547
Base-Backbone interact. energy: 0.096
local terms energy: -120.585546
where:
bonds (distance) C4'-P energy: -16.347
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -36.382
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: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -578.293196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.293196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.632111 (E_RNA)
where:
Base-Base interactions energy: -424.836
where: short stacking energy: -164.166
Base-Backbone interact. energy: 0.057
local terms energy: -154.322238
where:
bonds (distance) C4'-P energy: -21.783
bonds (distance) P-C4' energy: -28.032
flat angles C4'-P-C4' energy: -33.738
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -46.145
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -585.041828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.107076 (E_RNA)
where:
Base-Base interactions energy: -418.693
where: short stacking energy: -163.916
Base-Backbone interact. energy: -0.043
local terms energy: -166.371254
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -36.210
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -51.052
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: 3, replica: 6
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -566.873418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.873418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.093794 (E_RNA)
where:
Base-Base interactions energy: -413.223
where: short stacking energy: -161.844
Base-Backbone interact. energy: -0.042
local terms energy: -153.828928
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -26.234
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -47.954
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: 1
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -562.589738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.589738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.878314 (E_RNA)
where:
Base-Base interactions energy: -407.522
where: short stacking energy: -163.087
Base-Backbone interact. energy: -0.002
local terms energy: -155.353956
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -26.391
tors. eta vs tors. theta energy: -48.092
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: 7
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -561.486169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.486169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.718525 (E_RNA)
where:
Base-Base interactions energy: -408.245
where: short stacking energy: -157.586
Base-Backbone interact. energy: -0.011
local terms energy: -153.576833
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -30.442
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -532.541146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.541146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.863504 (E_RNA)
where:
Base-Base interactions energy: -401.239
where: short stacking energy: -153.471
Base-Backbone interact. energy: -0.188
local terms energy: -131.436771
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -17.573
tors. eta vs tors. theta energy: -39.587
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: 52
Temperature: 1.200000
Total energy: -517.038720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.038720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.566382 (E_RNA)
where:
Base-Base interactions energy: -375.317
where: short stacking energy: -142.549
Base-Backbone interact. energy: -0.172
local terms energy: -142.077514
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -19.543
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -44.321
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: 52
Temperature: 1.250000
Total energy: -483.279536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.279536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.709374 (E_RNA)
where:
Base-Base interactions energy: -357.907
where: short stacking energy: -133.327
Base-Backbone interact. energy: 6.679
local terms energy: -132.481456
where:
bonds (distance) C4'-P energy: -12.349
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -35.955
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: 52
Temperature: 1.300000
Total energy: -496.424690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.300426 (E_RNA)
where:
Base-Base interactions energy: -366.584
where: short stacking energy: -137.823
Base-Backbone interact. energy: -0.346
local terms energy: -130.370647
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -36.679
Dist. restrs. and SS energy: 0.876 (S_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: 52
Temperature: 1.350000
Total energy: -485.285026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.052454 (E_RNA)
where:
Base-Base interactions energy: -362.111
where: short stacking energy: -132.153
Base-Backbone interact. energy: -0.811
local terms energy: -123.130237
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -23.573
flat angles P-C4'-P energy: -14.970
tors. eta vs tors. theta energy: -37.038
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: 1, replica: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -576.533266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.533266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.881256 (E_RNA)
where:
Base-Base interactions energy: -417.227
where: short stacking energy: -163.779
Base-Backbone interact. energy: -0.022
local terms energy: -160.985249
where:
bonds (distance) C4'-P energy: -25.883
bonds (distance) P-C4' energy: -34.279
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -580.657211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.657211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.871401 (E_RNA)
where:
Base-Base interactions energy: -417.579
where: short stacking energy: -167.813
Base-Backbone interact. energy: -0.003
local terms energy: -163.668953
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -579.184239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.184239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.394831 (E_RNA)
where:
Base-Base interactions energy: -418.093
where: short stacking energy: -164.361
Base-Backbone interact. energy: -0.361
local terms energy: -160.940505
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -22.623
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -29.074
tors. eta vs tors. theta energy: -48.744
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: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -560.711121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.711121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.123887 (E_RNA)
where:
Base-Base interactions energy: -406.648
where: short stacking energy: -160.547
Base-Backbone interact. energy: -0.004
local terms energy: -154.471843
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -47.242
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: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -566.264445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.264445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.532209 (E_RNA)
where:
Base-Base interactions energy: -402.495
where: short stacking energy: -156.105
Base-Backbone interact. energy: -0.000
local terms energy: -164.036740
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -26.088
flat angles C4'-P-C4' energy: -35.249
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -46.057
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: 4
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -528.173837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.173837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.698392 (E_RNA)
where:
Base-Base interactions energy: -392.285
where: short stacking energy: -153.656
Base-Backbone interact. energy: -0.393
local terms energy: -136.020128
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -20.812
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -20.875
tors. eta vs tors. theta energy: -40.018
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: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -512.912190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.912190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.187586 (E_RNA)
where:
Base-Base interactions energy: -377.497
where: short stacking energy: -134.883
Base-Backbone interact. energy: -1.060
local terms energy: -136.690430
where:
bonds (distance) C4'-P energy: -17.555
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -41.232
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -493.453713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.453713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.989867 (E_RNA)
where:
Base-Base interactions energy: -367.560
where: short stacking energy: -136.029
Base-Backbone interact. energy: 0.252
local terms energy: -126.682062
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -18.818
flat angles C4'-P-C4' energy: -27.201
flat angles P-C4'-P energy: -25.295
tors. eta vs tors. theta energy: -37.444
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: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -471.962376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.962376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.293682 (E_RNA)
where:
Base-Base interactions energy: -339.668
where: short stacking energy: -124.009
Base-Backbone interact. energy: 1.199
local terms energy: -135.825043
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -35.326
Dist. restrs. and SS energy: 2.331 (S_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: 53
Temperature: 1.350000
Total energy: -461.412950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.412950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.160346 (E_RNA)
where:
Base-Base interactions energy: -350.743
where: short stacking energy: -123.704
Base-Backbone interact. energy: -0.397
local terms energy: -111.020430
where:
bonds (distance) C4'-P energy: -25.018
bonds (distance) P-C4' energy: -20.340
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -5.314
tors. eta vs tors. theta energy: -33.054
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: 10
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -593.332139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.416086 (E_RNA)
where:
Base-Base interactions energy: -431.020
where: short stacking energy: -173.107
Base-Backbone interact. energy: -0.001
local terms energy: -162.395671
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -51.680
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: 8
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -562.305171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.305171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.832858 (E_RNA)
where:
Base-Base interactions energy: -410.312
where: short stacking energy: -158.761
Base-Backbone interact. energy: -0.150
local terms energy: -153.909270
where:
bonds (distance) C4'-P energy: -31.832
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -41.947
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -575.231150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.231150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.588150 (E_RNA)
where:
Base-Base interactions energy: -416.611
where: short stacking energy: -159.673
Base-Backbone interact. energy: -0.058
local terms energy: -158.919442
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -27.413
tors. eta vs tors. theta energy: -46.334
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: 6
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -566.823992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.035750 (E_RNA)
where:
Base-Base interactions energy: -409.681
where: short stacking energy: -161.968
Base-Backbone interact. energy: -0.002
local terms energy: -157.352337
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -50.668
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: 7
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -556.432490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.432490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.595987 (E_RNA)
where:
Base-Base interactions energy: -401.417
where: short stacking energy: -156.109
Base-Backbone interact. energy: -0.008
local terms energy: -155.170995
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -46.429
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: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -539.829759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.829759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.919560 (E_RNA)
where:
Base-Base interactions energy: -408.092
where: short stacking energy: -159.172
Base-Backbone interact. energy: -0.833
local terms energy: -130.994142
where:
bonds (distance) C4'-P energy: -17.716
bonds (distance) P-C4' energy: -20.362
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -45.581
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -542.099736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.099736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.394837 (E_RNA)
where:
Base-Base interactions energy: -395.974
where: short stacking energy: -147.655
Base-Backbone interact. energy: -0.201
local terms energy: -146.798668
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -29.171
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -43.662
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -486.064729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.064729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.548330 (E_RNA)
where:
Base-Base interactions energy: -362.586
where: short stacking energy: -134.086
Base-Backbone interact. energy: 0.018
local terms energy: -123.980589
where:
bonds (distance) C4'-P energy: -15.409
bonds (distance) P-C4' energy: -24.147
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -33.815
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -481.576997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.576997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.177421 (E_RNA)
where:
Base-Base interactions energy: -349.202
where: short stacking energy: -126.624
Base-Backbone interact. energy: -0.709
local terms energy: -132.266425
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -35.653
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: 10, replica: 5
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -470.526142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.526142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.063806 (E_RNA)
where:
Base-Base interactions energy: -341.432
where: short stacking energy: -125.665
Base-Backbone interact. energy: -0.284
local terms energy: -131.347825
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -21.809
tors. eta vs tors. theta energy: -33.641
Dist. restrs. and SS energy: 2.538 (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: 10
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -588.630422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.630422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.817901 (E_RNA)
where:
Base-Base interactions energy: -429.320
where: short stacking energy: -163.752
Base-Backbone interact. energy: -0.041
local terms energy: -159.478474
where:
bonds (distance) C4'-P energy: -21.232
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -46.865
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -557.226553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.226553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.565165 (E_RNA)
where:
Base-Base interactions energy: -412.238
where: short stacking energy: -160.344
Base-Backbone interact. energy: -0.097
local terms energy: -145.230226
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -27.106
flat angles C4'-P-C4' energy: -31.585
flat angles P-C4'-P energy: -20.655
tors. eta vs tors. theta energy: -42.663
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: 3, replica: 1
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -574.236709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.236709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.421958 (E_RNA)
where:
Base-Base interactions energy: -415.023
where: short stacking energy: -162.859
Base-Backbone interact. energy: -0.001
local terms energy: -160.675377
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -20.265
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -27.017
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -559.473328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.473328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.882739 (E_RNA)
where:
Base-Base interactions energy: -405.979
where: short stacking energy: -159.978
Base-Backbone interact. energy: 1.606
local terms energy: -155.509734
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -46.881
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: 7
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -571.187385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.187385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.367651 (E_RNA)
where:
Base-Base interactions energy: -412.649
where: short stacking energy: -163.651
Base-Backbone interact. energy: -0.043
local terms energy: -158.675699
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -48.082
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: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -543.682521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.682521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.119628 (E_RNA)
where:
Base-Base interactions energy: -403.070
where: short stacking energy: -160.639
Base-Backbone interact. energy: -0.070
local terms energy: -140.979319
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -25.177
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -46.048
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: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -534.339918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.339918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.647151 (E_RNA)
where:
Base-Base interactions energy: -388.174
where: short stacking energy: -156.647
Base-Backbone interact. energy: -0.024
local terms energy: -146.449437
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -34.652
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -48.716
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: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -481.783933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.783933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.367804 (E_RNA)
where:
Base-Base interactions energy: -356.860
where: short stacking energy: -129.795
Base-Backbone interact. energy: 1.996
local terms energy: -129.503907
where:
bonds (distance) C4'-P energy: -26.579
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -26.842
flat angles P-C4'-P energy: -10.755
tors. eta vs tors. theta energy: -36.360
Dist. restrs. and SS energy: 2.584 (S_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: 55
Temperature: 1.300000
Total energy: -459.344433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.344433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.068149 (E_RNA)
where:
Base-Base interactions energy: -336.594
where: short stacking energy: -124.761
Base-Backbone interact. energy: -0.032
local terms energy: -123.441981
where:
bonds (distance) C4'-P energy: -19.455
bonds (distance) P-C4' energy: -19.566
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -35.156
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: 10, replica: 5
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -480.978217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.978217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.771599 (E_RNA)
where:
Base-Base interactions energy: -365.984
where: short stacking energy: -140.709
Base-Backbone interact. energy: -0.015
local terms energy: -115.773023
where:
bonds (distance) C4'-P energy: -13.479
bonds (distance) P-C4' energy: -20.664
flat angles C4'-P-C4' energy: -28.940
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -38.883
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -589.377658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.377658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.763602 (E_RNA)
where:
Base-Base interactions energy: -425.616
where: short stacking energy: -170.159
Base-Backbone interact. energy: -0.037
local terms energy: -164.111310
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -49.964
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: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -566.040992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.040992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.236135 (E_RNA)
where:
Base-Base interactions energy: -413.640
where: short stacking energy: -164.664
Base-Backbone interact. energy: 1.247
local terms energy: -153.961453
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -42.245
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -575.150535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.150535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.468188 (E_RNA)
where:
Base-Base interactions energy: -420.050
where: short stacking energy: -166.654
Base-Backbone interact. energy: -0.105
local terms energy: -155.313364
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -48.332
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: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -559.632812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.632812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.156687 (E_RNA)
where:
Base-Base interactions energy: -404.083
where: short stacking energy: -158.536
Base-Backbone interact. energy: -0.022
local terms energy: -156.051834
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -47.069
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: 7
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -547.326388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.326388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.760376 (E_RNA)
where:
Base-Base interactions energy: -393.110
where: short stacking energy: -150.729
Base-Backbone interact. energy: -0.708
local terms energy: -153.941898
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -21.685
tors. eta vs tors. theta energy: -45.423
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: 6, replica: 3
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -554.376523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.376523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.898997 (E_RNA)
where:
Base-Base interactions energy: -405.791
where: short stacking energy: -157.030
Base-Backbone interact. energy: -0.132
local terms energy: -148.976356
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -46.083
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: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -495.311370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.311370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.144504 (E_RNA)
where:
Base-Base interactions energy: -359.185
where: short stacking energy: -137.031
Base-Backbone interact. energy: -0.953
local terms energy: -136.006163
where:
bonds (distance) C4'-P energy: -29.430
bonds (distance) P-C4' energy: -21.279
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -32.065
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -536.317441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.317441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.540691 (E_RNA)
where:
Base-Base interactions energy: -397.363
where: short stacking energy: -153.540
Base-Backbone interact. energy: 0.345
local terms energy: -139.521775
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -25.539
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -41.632
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: 5
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -480.961879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.961879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.033735 (E_RNA)
where:
Base-Base interactions energy: -363.448
where: short stacking energy: -126.900
Base-Backbone interact. energy: -0.289
local terms energy: -118.296770
where:
bonds (distance) C4'-P energy: -15.952
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -25.446
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -38.251
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -475.451410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.451410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.677579 (E_RNA)
where:
Base-Base interactions energy: -347.522
where: short stacking energy: -116.487
Base-Backbone interact. energy: -0.177
local terms energy: -127.978576
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -20.695
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -31.540
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: 1, replica: 10
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -580.661024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.661024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.247012 (E_RNA)
where:
Base-Base interactions energy: -416.864
where: short stacking energy: -163.971
Base-Backbone interact. energy: -0.032
local terms energy: -164.350306
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -33.055
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -27.269
tors. eta vs tors. theta energy: -46.764
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: 2, replica: 6
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -594.622158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.622158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.694777 (E_RNA)
where:
Base-Base interactions energy: -431.943
where: short stacking energy: -171.597
Base-Backbone interact. energy: -0.618
local terms energy: -162.133863
where:
bonds (distance) C4'-P energy: -23.844
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -51.215
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -558.897488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.897488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.508866 (E_RNA)
where:
Base-Base interactions energy: -408.344
where: short stacking energy: -157.480
Base-Backbone interact. energy: -0.057
local terms energy: -153.490019
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -44.961
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -564.034728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.034728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.102015 (E_RNA)
where:
Base-Base interactions energy: -411.668
where: short stacking energy: -163.552
Base-Backbone interact. energy: -0.008
local terms energy: -152.425600
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -561.818697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.818697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.360906 (E_RNA)
where:
Base-Base interactions energy: -407.572
where: short stacking energy: -161.379
Base-Backbone interact. energy: -0.005
local terms energy: -154.784577
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -47.213
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: 6, replica: 3
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -543.283943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.283943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.051262 (E_RNA)
where:
Base-Base interactions energy: -396.329
where: short stacking energy: -156.050
Base-Backbone interact. energy: -0.101
local terms energy: -147.621124
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -46.634
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: 7, replica: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -491.298609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.298609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.921976 (E_RNA)
where:
Base-Base interactions energy: -363.002
where: short stacking energy: -128.838
Base-Backbone interact. energy: 7.261
local terms energy: -136.181338
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -28.712
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -36.235
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: 8, replica: 4
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -528.962363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.962363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.224890 (E_RNA)
where:
Base-Base interactions energy: -388.414
where: short stacking energy: -149.073
Base-Backbone interact. energy: -0.013
local terms energy: -140.798128
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -24.504
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -43.703
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: 9, replica: 5
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -500.394826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.394826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.651464 (E_RNA)
where:
Base-Base interactions energy: -380.017
where: short stacking energy: -146.692
Base-Backbone interact. energy: -0.097
local terms energy: -120.537161
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -40.490
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -479.333525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.333525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.525888 (E_RNA)
where:
Base-Base interactions energy: -348.080
where: short stacking energy: -129.133
Base-Backbone interact. energy: 0.868
local terms energy: -133.314331
where:
bonds (distance) C4'-P energy: -18.954
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -39.050
Dist. restrs. and SS energy: 1.192 (S_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: 58
Temperature: 0.900000
Total energy: -580.867191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.867191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.031381 (E_RNA)
where:
Base-Base interactions energy: -423.032
where: short stacking energy: -166.290
Base-Backbone interact. energy: -0.007
local terms energy: -157.993106
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -49.305
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: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -578.047116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.047116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.513622 (E_RNA)
where:
Base-Base interactions energy: -410.833
where: short stacking energy: -164.014
Base-Backbone interact. energy: -0.004
local terms energy: -167.677058
where:
bonds (distance) C4'-P energy: -30.857
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -27.124
tors. eta vs tors. theta energy: -48.242
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: 3, replica: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -561.573428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.573428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.977072 (E_RNA)
where:
Base-Base interactions energy: -399.343
where: short stacking energy: -151.603
Base-Backbone interact. energy: -0.611
local terms energy: -163.553094
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -34.591
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -564.122325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.122325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.197110 (E_RNA)
where:
Base-Base interactions energy: -417.527
where: short stacking energy: -160.207
Base-Backbone interact. energy: -0.045
local terms energy: -146.625005
where:
bonds (distance) C4'-P energy: -25.347
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -44.573
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: 5, replica: 1
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -563.728394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.728394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.121066 (E_RNA)
where:
Base-Base interactions energy: -413.612
where: short stacking energy: -164.565
Base-Backbone interact. energy: -0.003
local terms energy: -150.949303
where:
bonds (distance) C4'-P energy: -23.492
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -26.728
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -49.462
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -552.448417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.448417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.567782 (E_RNA)
where:
Base-Base interactions energy: -409.190
where: short stacking energy: -157.381
Base-Backbone interact. energy: -0.003
local terms energy: -143.375183
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -17.396
tors. eta vs tors. theta energy: -46.953
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -552.156952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.156952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.552793 (E_RNA)
where:
Base-Base interactions energy: -407.466
where: short stacking energy: -157.627
Base-Backbone interact. energy: -0.225
local terms energy: -144.862280
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -43.945
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: 9
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -476.125671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.125671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.585334 (E_RNA)
where:
Base-Base interactions energy: -364.417
where: short stacking energy: -135.034
Base-Backbone interact. energy: 1.820
local terms energy: -118.988560
where:
bonds (distance) C4'-P energy: -12.789
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -28.839
flat angles P-C4'-P energy: -15.759
tors. eta vs tors. theta energy: -39.207
Dist. restrs. and SS energy: 5.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -498.330659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.330659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.707331 (E_RNA)
where:
Base-Base interactions energy: -376.192
where: short stacking energy: -133.105
Base-Backbone interact. energy: -1.151
local terms energy: -121.364658
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -17.337
flat angles C4'-P-C4' energy: -23.951
flat angles P-C4'-P energy: -16.704
tors. eta vs tors. theta energy: -37.830
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: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -459.078613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.078613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.400453 (E_RNA)
where:
Base-Base interactions energy: -340.230
where: short stacking energy: -136.456
Base-Backbone interact. energy: -0.579
local terms energy: -119.591960
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -20.829
flat angles C4'-P-C4' energy: -22.264
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -35.422
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -586.248083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.248083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.384146 (E_RNA)
where:
Base-Base interactions energy: -421.962
where: short stacking energy: -163.491
Base-Backbone interact. energy: -0.001
local terms energy: -164.421938
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -28.080
tors. eta vs tors. theta energy: -48.170
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: 8
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -569.091104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.091104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.177815 (E_RNA)
where:
Base-Base interactions energy: -417.988
where: short stacking energy: -158.870
Base-Backbone interact. energy: -0.163
local terms energy: -151.670586
where:
bonds (distance) C4'-P energy: -23.149
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -33.856
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -43.001
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -570.157052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.157052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.436970 (E_RNA)
where:
Base-Base interactions energy: -411.748
where: short stacking energy: -161.740
Base-Backbone interact. energy: -0.015
local terms energy: -158.673972
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -49.788
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: 1
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -568.378300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.378300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.625089 (E_RNA)
where:
Base-Base interactions energy: -408.640
where: short stacking energy: -158.896
Base-Backbone interact. energy: -0.000
local terms energy: -160.371472
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -46.251
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -544.621210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.621210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.773302 (E_RNA)
where:
Base-Base interactions energy: -395.786
where: short stacking energy: -159.838
Base-Backbone interact. energy: -0.012
local terms energy: -148.975941
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -44.119
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -549.571472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.571472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.979070 (E_RNA)
where:
Base-Base interactions energy: -397.973
where: short stacking energy: -157.404
Base-Backbone interact. energy: -0.004
local terms energy: -152.002220
where:
bonds (distance) C4'-P energy: -25.827
bonds (distance) P-C4' energy: -19.769
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -23.956
tors. eta vs tors. theta energy: -49.125
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: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -538.642046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.778133 (E_RNA)
where:
Base-Base interactions energy: -400.304
where: short stacking energy: -156.125
Base-Backbone interact. energy: -0.004
local terms energy: -138.469515
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -22.679
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -45.994
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: 5
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -492.943028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.943028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.900205 (E_RNA)
where:
Base-Base interactions energy: -366.680
where: short stacking energy: -145.214
Base-Backbone interact. energy: -0.177
local terms energy: -127.042600
where:
bonds (distance) C4'-P energy: -17.108
bonds (distance) P-C4' energy: -19.685
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -40.623
Dist. restrs. and SS energy: 0.957 (S_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: -470.928832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.928832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.678269 (E_RNA)
where:
Base-Base interactions energy: -351.550
where: short stacking energy: -122.879
Base-Backbone interact. energy: -1.362
local terms energy: -118.766411
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -32.049
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: 10, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -470.800288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.800288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.404849 (E_RNA)
where:
Base-Base interactions energy: -362.587
where: short stacking energy: -127.891
Base-Backbone interact. energy: -0.136
local terms energy: -108.681175
where:
bonds (distance) C4'-P energy: -19.072
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -19.725
flat angles P-C4'-P energy: -13.864
tors. eta vs tors. theta energy: -33.570
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: 1, replica: 10
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -584.787724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.787724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.327077 (E_RNA)
where:
Base-Base interactions energy: -420.412
where: short stacking energy: -166.250
Base-Backbone interact. energy: -0.156
local terms energy: -164.759031
where:
bonds (distance) C4'-P energy: -25.814
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -34.536
flat angles P-C4'-P energy: -26.811
tors. eta vs tors. theta energy: -46.281
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: 2, replica: 8
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -571.238305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.238305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.416474 (E_RNA)
where:
Base-Base interactions energy: -417.151
where: short stacking energy: -164.118
Base-Backbone interact. energy: -0.437
local terms energy: -157.403971
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -33.299
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -44.306
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.575 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -574.496587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.496587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.771470 (E_RNA)
where:
Base-Base interactions energy: -416.638
where: short stacking energy: -169.218
Base-Backbone interact. energy: -0.004
local terms energy: -158.130049
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -47.325
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: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -569.714264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.714264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.810783 (E_RNA)
where:
Base-Base interactions energy: -414.253
where: short stacking energy: -166.507
Base-Backbone interact. energy: -0.011
local terms energy: -155.785708
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -30.842
flat angles C4'-P-C4' energy: -26.464
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -48.999
Dist. restrs. and SS energy: 0.097 (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: 7
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -570.713735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.713735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.002304 (E_RNA)
where:
Base-Base interactions energy: -417.195
where: short stacking energy: -161.132
Base-Backbone interact. energy: -0.124
local terms energy: -153.683622
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -48.056
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: 6, replica: 4
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -554.147329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.147329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.349537 (E_RNA)
where:
Base-Base interactions energy: -406.508
where: short stacking energy: -159.602
Base-Backbone interact. energy: -0.002
local terms energy: -147.839332
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -20.249
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -26.699
tors. eta vs tors. theta energy: -46.957
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: 3
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -539.546292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.546292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.063104 (E_RNA)
where:
Base-Base interactions energy: -388.833
where: short stacking energy: -148.787
Base-Backbone interact. energy: -0.002
local terms energy: -151.227964
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -46.877
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: 8, replica: 5
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -494.399517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.000732 (E_RNA)
where:
Base-Base interactions energy: -368.321
where: short stacking energy: -136.515
Base-Backbone interact. energy: -0.187
local terms energy: -127.139675
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -25.762
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -36.174
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -485.730617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.730617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.013277 (E_RNA)
where:
Base-Base interactions energy: -357.482
where: short stacking energy: -132.735
Base-Backbone interact. energy: 0.091
local terms energy: -129.622256
where:
bonds (distance) C4'-P energy: -22.265
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -23.881
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -34.495
Dist. restrs. and SS energy: 1.283 (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: 2
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -456.645520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.645520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.035300 (E_RNA)
where:
Base-Base interactions energy: -334.277
where: short stacking energy: -118.579
Base-Backbone interact. energy: 0.040
local terms energy: -123.798748
where:
bonds (distance) C4'-P energy: -21.514
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -30.314
Dist. restrs. and SS energy: 1.390 (S_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: 61
Temperature: 0.900000
Total energy: -586.087258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.087258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.301102 (E_RNA)
where:
Base-Base interactions energy: -427.268
where: short stacking energy: -169.197
Base-Backbone interact. energy: -0.201
local terms energy: -158.831574
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -48.861
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: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -581.847351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.847351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.954942 (E_RNA)
where:
Base-Base interactions energy: -426.085
where: short stacking energy: -170.134
Base-Backbone interact. energy: -0.244
local terms energy: -155.626861
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -31.564
flat angles P-C4'-P energy: -24.990
tors. eta vs tors. theta energy: -49.646
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: 8
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -569.821118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.821118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.117318 (E_RNA)
where:
Base-Base interactions energy: -411.843
where: short stacking energy: -165.706
Base-Backbone interact. energy: -0.096
local terms energy: -159.474151
where:
bonds (distance) C4'-P energy: -27.737
bonds (distance) P-C4' energy: -30.048
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -20.590
tors. eta vs tors. theta energy: -49.695
Dist. restrs. and SS energy: 0.296 (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: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -565.720138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.720138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.193636 (E_RNA)
where:
Base-Base interactions energy: -416.042
where: short stacking energy: -151.148
Base-Backbone interact. energy: -0.046
local terms energy: -150.105640
where:
bonds (distance) C4'-P energy: -24.339
bonds (distance) P-C4' energy: -31.800
flat angles C4'-P-C4' energy: -23.609
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -46.911
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: 7
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -536.366852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.366852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.045032 (E_RNA)
where:
Base-Base interactions energy: -387.300
where: short stacking energy: -152.188
Base-Backbone interact. energy: -0.011
local terms energy: -149.734436
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -46.811
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: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -546.874610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.874610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.229433 (E_RNA)
where:
Base-Base interactions energy: -388.856
where: short stacking energy: -143.081
Base-Backbone interact. energy: -0.042
local terms energy: -158.331078
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -46.552
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: 61
Temperature: 1.200000
Total energy: -538.794580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.794580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.199946 (E_RNA)
where:
Base-Base interactions energy: -393.647
where: short stacking energy: -154.652
Base-Backbone interact. energy: -0.070
local terms energy: -145.483060
where:
bonds (distance) C4'-P energy: -23.247
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -18.880
tors. eta vs tors. theta energy: -46.407
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: 5
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -491.703501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.703501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.021412 (E_RNA)
where:
Base-Base interactions energy: -368.763
where: short stacking energy: -133.933
Base-Backbone interact. energy: -0.557
local terms energy: -122.701100
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -18.392
tors. eta vs tors. theta energy: -35.794
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -461.341325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.341325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.201940 (E_RNA)
where:
Base-Base interactions energy: -337.607
where: short stacking energy: -122.770
Base-Backbone interact. energy: -0.060
local terms energy: -125.534850
where:
bonds (distance) C4'-P energy: -16.267
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -22.923
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -36.737
Dist. restrs. and SS energy: 1.861 (S_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: 61
Temperature: 1.350000
Total energy: -450.631934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.631934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.484612 (E_RNA)
where:
Base-Base interactions energy: -344.218
where: short stacking energy: -134.912
Base-Backbone interact. energy: 2.097
local terms energy: -111.363778
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -27.754
flat angles P-C4'-P energy: -13.229
tors. eta vs tors. theta energy: -31.808
Dist. restrs. and SS energy: 2.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -588.400197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.400197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.474146 (E_RNA)
where:
Base-Base interactions energy: -434.573
where: short stacking energy: -176.921
Base-Backbone interact. energy: -0.123
local terms energy: -153.778007
where:
bonds (distance) C4'-P energy: -30.608
bonds (distance) P-C4' energy: -21.971
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -49.857
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: 10
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -579.790615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.790615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.906708 (E_RNA)
where:
Base-Base interactions energy: -423.907
where: short stacking energy: -164.729
Base-Backbone interact. energy: -0.001
local terms energy: -155.999377
where:
bonds (distance) C4'-P energy: -25.447
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -49.040
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: 6
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -576.101615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.101615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.286195 (E_RNA)
where:
Base-Base interactions energy: -413.796
where: short stacking energy: -159.562
Base-Backbone interact. energy: -0.005
local terms energy: -162.489582
where:
bonds (distance) C4'-P energy: -27.851
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -19.751
tors. eta vs tors. theta energy: -50.440
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -560.454892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.454892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.966603 (E_RNA)
where:
Base-Base interactions energy: -409.967
where: short stacking energy: -165.393
Base-Backbone interact. energy: -0.362
local terms energy: -152.202374
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -26.073
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -556.395467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.395467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.717912 (E_RNA)
where:
Base-Base interactions energy: -408.065
where: short stacking energy: -156.498
Base-Backbone interact. energy: -0.001
local terms energy: -148.652086
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -23.896
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -46.147
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: 7
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -535.666167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.666167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.261850 (E_RNA)
where:
Base-Base interactions energy: -402.391
where: short stacking energy: -153.796
Base-Backbone interact. energy: -0.028
local terms energy: -133.842445
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -16.500
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -44.841
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: 7, replica: 5
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -498.975688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.975688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.750059 (E_RNA)
where:
Base-Base interactions energy: -365.985
where: short stacking energy: -142.471
Base-Backbone interact. energy: -0.155
local terms energy: -133.609920
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -19.514
flat angles C4'-P-C4' energy: -27.206
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -39.224
Dist. restrs. and SS energy: 0.774 (S_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: 62
Temperature: 1.250000
Total energy: -527.978955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.978955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.433734 (E_RNA)
where:
Base-Base interactions energy: -376.247
where: short stacking energy: -146.352
Base-Backbone interact. energy: -0.172
local terms energy: -152.014697
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -41.136
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: 9, replica: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -460.592445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.592445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.732475 (E_RNA)
where:
Base-Base interactions energy: -348.273
where: short stacking energy: -130.709
Base-Backbone interact. energy: 0.131
local terms energy: -114.590278
where:
bonds (distance) C4'-P energy: -18.236
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -29.379
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -29.086
Dist. restrs. and SS energy: 2.140 (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: 2
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -452.165609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.165609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.348417 (E_RNA)
where:
Base-Base interactions energy: -334.626
where: short stacking energy: -121.021
Base-Backbone interact. energy: 0.137
local terms energy: -119.859589
where:
bonds (distance) C4'-P energy: -21.192
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -26.274
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -31.505
Dist. restrs. and SS energy: 2.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -596.438110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.438110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.653519 (E_RNA)
where:
Base-Base interactions energy: -431.317
where: short stacking energy: -170.819
Base-Backbone interact. energy: -0.255
local terms energy: -165.081356
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -48.226
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: 6
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -578.462523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.462523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.518556 (E_RNA)
where:
Base-Base interactions energy: -430.539
where: short stacking energy: -167.871
Base-Backbone interact. energy: -0.071
local terms energy: -147.909011
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -27.362
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -47.119
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: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -580.035255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.326870 (E_RNA)
where:
Base-Base interactions energy: -417.761
where: short stacking energy: -166.174
Base-Backbone interact. energy: -0.003
local terms energy: -162.562506
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -48.705
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: 3
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -583.246501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.246501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.574268 (E_RNA)
where:
Base-Base interactions energy: -416.829
where: short stacking energy: -168.921
Base-Backbone interact. energy: -0.159
local terms energy: -166.586587
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -49.265
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: 5, replica: 8
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -558.411915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.411915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.610834 (E_RNA)
where:
Base-Base interactions energy: -417.371
where: short stacking energy: -162.776
Base-Backbone interact. energy: -0.011
local terms energy: -143.054246
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -27.548
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -46.063
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -506.233880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.379502 (E_RNA)
where:
Base-Base interactions energy: -370.371
where: short stacking energy: -135.905
Base-Backbone interact. energy: 0.127
local terms energy: -136.135677
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -33.084
flat angles C4'-P-C4' energy: -23.532
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -39.928
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: 7, replica: 7
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -538.728645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.728645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.363351 (E_RNA)
where:
Base-Base interactions energy: -391.014
where: short stacking energy: -153.895
Base-Backbone interact. energy: -0.211
local terms energy: -148.138859
where:
bonds (distance) C4'-P energy: -24.485
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -33.800
flat angles P-C4'-P energy: -16.730
tors. eta vs tors. theta energy: -45.316
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: 4
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -525.496673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.496673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.759624 (E_RNA)
where:
Base-Base interactions energy: -392.984
where: short stacking energy: -148.077
Base-Backbone interact. energy: -0.191
local terms energy: -132.584560
where:
bonds (distance) C4'-P energy: -18.150
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -44.738
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: 9, replica: 9
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -459.866419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.866419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.512536 (E_RNA)
where:
Base-Base interactions energy: -347.041
where: short stacking energy: -129.162
Base-Backbone interact. energy: -0.819
local terms energy: -116.652646
where:
bonds (distance) C4'-P energy: -19.520
bonds (distance) P-C4' energy: -16.714
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -35.965
Dist. restrs. and SS energy: 4.646 (S_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: 63
Temperature: 1.350000
Total energy: -460.438600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.438600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.091426 (E_RNA)
where:
Base-Base interactions energy: -333.696
where: short stacking energy: -131.605
Base-Backbone interact. energy: -0.587
local terms energy: -130.808471
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -17.843
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -37.405
Dist. restrs. and SS energy: 4.653 (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: 6
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -584.302317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.302317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.431801 (E_RNA)
where:
Base-Base interactions energy: -425.320
where: short stacking energy: -166.439
Base-Backbone interact. energy: -0.093
local terms energy: -159.018863
where:
bonds (distance) C4'-P energy: -25.011
bonds (distance) P-C4' energy: -34.263
flat angles C4'-P-C4' energy: -33.818
flat angles P-C4'-P energy: -15.791
tors. eta vs tors. theta energy: -50.136
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: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -581.448269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.448269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.763250 (E_RNA)
where:
Base-Base interactions energy: -417.177
where: short stacking energy: -167.479
Base-Backbone interact. energy: -0.009
local terms energy: -164.577462
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -47.555
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: 3, replica: 3
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -571.012606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.012606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.394580 (E_RNA)
where:
Base-Base interactions energy: -418.831
where: short stacking energy: -166.065
Base-Backbone interact. energy: -0.009
local terms energy: -152.554303
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -25.750
flat angles P-C4'-P energy: -26.643
tors. eta vs tors. theta energy: -47.322
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: 4, replica: 10
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -562.344146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.344146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.533679 (E_RNA)
where:
Base-Base interactions energy: -407.939
where: short stacking energy: -155.554
Base-Backbone interact. energy: -0.318
local terms energy: -154.276100
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -46.474
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -526.553369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.553369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.946179 (E_RNA)
where:
Base-Base interactions energy: -386.131
where: short stacking energy: -141.797
Base-Backbone interact. energy: -0.266
local terms energy: -140.549039
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -37.920
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: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -550.617868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.617868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.983798 (E_RNA)
where:
Base-Base interactions energy: -410.352
where: short stacking energy: -157.927
Base-Backbone interact. energy: -0.107
local terms energy: -140.524699
where:
bonds (distance) C4'-P energy: -24.055
bonds (distance) P-C4' energy: -21.513
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -45.880
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: 4
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -540.392793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.392793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.839200 (E_RNA)
where:
Base-Base interactions energy: -398.991
where: short stacking energy: -153.401
Base-Backbone interact. energy: -0.004
local terms energy: -141.844510
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -19.874
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -44.483
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: 8, replica: 7
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -539.650067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.650067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.483297 (E_RNA)
where:
Base-Base interactions energy: -399.663
where: short stacking energy: -154.904
Base-Backbone interact. energy: -0.094
local terms energy: -140.725731
where:
bonds (distance) C4'-P energy: -14.927
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -27.816
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.833 (S_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: 64
Temperature: 1.300000
Total energy: -457.994537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.994537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.968444 (E_RNA)
where:
Base-Base interactions energy: -340.617
where: short stacking energy: -124.887
Base-Backbone interact. energy: -0.006
local terms energy: -124.345448
where:
bonds (distance) C4'-P energy: -20.933
bonds (distance) P-C4' energy: -20.348
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -32.896
Dist. restrs. and SS energy: 6.974 (S_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: 64
Temperature: 1.350000
Total energy: -450.792517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.792517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.481997 (E_RNA)
where:
Base-Base interactions energy: -340.376
where: short stacking energy: -127.130
Base-Backbone interact. energy: -0.088
local terms energy: -113.017413
where:
bonds (distance) C4'-P energy: -16.930
bonds (distance) P-C4' energy: -20.148
flat angles C4'-P-C4' energy: -22.755
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -32.757
Dist. restrs. and SS energy: 2.689 (S_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: 65
Temperature: 0.900000
Total energy: -592.002192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.002192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.125817 (E_RNA)
where:
Base-Base interactions energy: -426.740
where: short stacking energy: -171.037
Base-Backbone interact. energy: -0.001
local terms energy: -165.384810
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -27.182
tors. eta vs tors. theta energy: -49.290
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -577.688468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.688468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.901560 (E_RNA)
where:
Base-Base interactions energy: -427.205
where: short stacking energy: -167.443
Base-Backbone interact. energy: -0.356
local terms energy: -150.340117
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -47.189
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: 3, replica: 3
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -571.265081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.265081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.377035 (E_RNA)
where:
Base-Base interactions energy: -409.245
where: short stacking energy: -157.124
Base-Backbone interact. energy: -0.003
local terms energy: -163.970693
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -47.532
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -562.196594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.196594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.666729 (E_RNA)
where:
Base-Base interactions energy: -412.624
where: short stacking energy: -161.692
Base-Backbone interact. energy: -0.003
local terms energy: -150.039593
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -16.480
tors. eta vs tors. theta energy: -46.058
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: 5
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -523.475678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.475678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.926652 (E_RNA)
where:
Base-Base interactions energy: -380.770
where: short stacking energy: -141.177
Base-Backbone interact. energy: -0.118
local terms energy: -143.039084
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -28.239
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -36.000
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: 6, replica: 4
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -560.794457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.794457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.065631 (E_RNA)
where:
Base-Base interactions energy: -401.882
where: short stacking energy: -157.631
Base-Backbone interact. energy: -0.037
local terms energy: -159.146005
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -47.166
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: 7, replica: 8
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -536.317315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.317315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.480614 (E_RNA)
where:
Base-Base interactions energy: -403.842
where: short stacking energy: -154.293
Base-Backbone interact. energy: -0.002
local terms energy: -134.446351
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -21.135
flat angles C4'-P-C4' energy: -27.028
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -42.947
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -533.923436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.923436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.424913 (E_RNA)
where:
Base-Base interactions energy: -400.914
where: short stacking energy: -157.824
Base-Backbone interact. energy: -0.631
local terms energy: -132.879790
where:
bonds (distance) C4'-P energy: -19.628
bonds (distance) P-C4' energy: -17.928
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -18.501
tors. eta vs tors. theta energy: -47.562
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: 9, replica: 9
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -466.857337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.857337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.409669 (E_RNA)
where:
Base-Base interactions energy: -358.003
where: short stacking energy: -131.029
Base-Backbone interact. energy: -1.034
local terms energy: -108.372541
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -10.722
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -32.691
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: 10, replica: 2
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -452.410783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.334333 (E_RNA)
where:
Base-Base interactions energy: -337.099
where: short stacking energy: -129.230
Base-Backbone interact. energy: 0.525
local terms energy: -119.760516
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -24.856
flat angles P-C4'-P energy: -11.213
tors. eta vs tors. theta energy: -30.878
Dist. restrs. and SS energy: 3.924 (S_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: 66
Temperature: 0.900000
Total energy: -593.835755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.926632 (E_RNA)
where:
Base-Base interactions energy: -429.185
where: short stacking energy: -173.989
Base-Backbone interact. energy: -0.002
local terms energy: -164.739594
where:
bonds (distance) C4'-P energy: -25.469
bonds (distance) P-C4' energy: -32.884
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -52.426
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: 1
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -569.417483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.417483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.740006 (E_RNA)
where:
Base-Base interactions energy: -416.875
where: short stacking energy: -161.873
Base-Backbone interact. energy: -0.138
local terms energy: -152.726817
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -46.949
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: 10
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -583.090332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.090332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.514606 (E_RNA)
where:
Base-Base interactions energy: -412.390
where: short stacking energy: -164.312
Base-Backbone interact. energy: -0.415
local terms energy: -170.710222
where:
bonds (distance) C4'-P energy: -32.798
bonds (distance) P-C4' energy: -32.089
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -49.284
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: 3
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -585.823515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.823515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.880252 (E_RNA)
where:
Base-Base interactions energy: -427.318
where: short stacking energy: -163.896
Base-Backbone interact. energy: -0.001
local terms energy: -158.561061
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -47.351
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: 66
Temperature: 1.100000
Total energy: -563.823614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.823614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.925782 (E_RNA)
where:
Base-Base interactions energy: -408.277
where: short stacking energy: -154.373
Base-Backbone interact. energy: -0.021
local terms energy: -155.627563
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -47.307
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: 5
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -521.124777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.124777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.289582 (E_RNA)
where:
Base-Base interactions energy: -377.012
where: short stacking energy: -139.915
Base-Backbone interact. energy: -0.193
local terms energy: -145.084908
where:
bonds (distance) C4'-P energy: -22.992
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -18.742
tors. eta vs tors. theta energy: -38.405
Dist. restrs. and SS energy: 1.165 (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: 8
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -543.791363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.791363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.060156 (E_RNA)
where:
Base-Base interactions energy: -400.716
where: short stacking energy: -152.007
Base-Backbone interact. energy: -0.014
local terms energy: -143.330407
where:
bonds (distance) C4'-P energy: -22.623
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -41.540
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: 8, replica: 7
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -538.568203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.568203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.690204 (E_RNA)
where:
Base-Base interactions energy: -397.466
where: short stacking energy: -155.357
Base-Backbone interact. energy: 0.020
local terms energy: -141.244646
where:
bonds (distance) C4'-P energy: -22.278
bonds (distance) P-C4' energy: -26.399
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -46.095
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: 9
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -459.815472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.815472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.968635 (E_RNA)
where:
Base-Base interactions energy: -356.414
where: short stacking energy: -129.892
Base-Backbone interact. energy: 1.991
local terms energy: -110.545486
where:
bonds (distance) C4'-P energy: -16.008
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -21.134
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -29.221
Dist. restrs. and SS energy: 5.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -472.088772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.088772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.751998 (E_RNA)
where:
Base-Base interactions energy: -349.992
where: short stacking energy: -129.363
Base-Backbone interact. energy: -0.240
local terms energy: -124.519672
where:
bonds (distance) C4'-P energy: -20.648
bonds (distance) P-C4' energy: -20.314
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -34.607
Dist. restrs. and SS energy: 2.663 (S_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: 67
Temperature: 0.900000
Total energy: -588.357886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.357886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.403977 (E_RNA)
where:
Base-Base interactions energy: -421.940
where: short stacking energy: -165.536
Base-Backbone interact. energy: -0.122
local terms energy: -166.341601
where:
bonds (distance) C4'-P energy: -34.234
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -25.340
tors. eta vs tors. theta energy: -48.708
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -571.703947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.703947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.050678 (E_RNA)
where:
Base-Base interactions energy: -417.579
where: short stacking energy: -167.632
Base-Backbone interact. energy: -0.106
local terms energy: -154.366212
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -21.257
tors. eta vs tors. theta energy: -44.073
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: 3, replica: 1
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -571.001538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.001538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.141387 (E_RNA)
where:
Base-Base interactions energy: -416.255
where: short stacking energy: -160.007
Base-Backbone interact. energy: 0.228
local terms energy: -155.114383
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -47.908
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: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -572.778189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.354632 (E_RNA)
where:
Base-Base interactions energy: -412.502
where: short stacking energy: -162.542
Base-Backbone interact. energy: -0.192
local terms energy: -160.660220
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -24.825
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -53.006
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: 5, replica: 3
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -557.840544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.840544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.897776 (E_RNA)
where:
Base-Base interactions energy: -406.303
where: short stacking energy: -157.304
Base-Backbone interact. energy: -0.002
local terms energy: -151.592815
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -22.000
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -46.930
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -555.229069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.229069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.319843 (E_RNA)
where:
Base-Base interactions energy: -408.087
where: short stacking energy: -163.480
Base-Backbone interact. energy: -0.076
local terms energy: -147.156346
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -19.720
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -42.771
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: 7, replica: 5
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -515.938290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.938290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.526757 (E_RNA)
where:
Base-Base interactions energy: -383.836
where: short stacking energy: -147.462
Base-Backbone interact. energy: 0.678
local terms energy: -133.368295
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -23.167
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -37.726
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: 8, replica: 9
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -485.362173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.362173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.037541 (E_RNA)
where:
Base-Base interactions energy: -356.583
where: short stacking energy: -138.938
Base-Backbone interact. energy: 1.692
local terms energy: -131.146022
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -21.757
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -41.905
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: 9, replica: 7
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -527.551279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.551279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.351564 (E_RNA)
where:
Base-Base interactions energy: -393.546
where: short stacking energy: -153.996
Base-Backbone interact. energy: -0.092
local terms energy: -134.713571
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -44.499
Dist. restrs. and SS energy: 0.800 (S_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: 67
Temperature: 1.350000
Total energy: -444.219332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.219332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.874119 (E_RNA)
where:
Base-Base interactions energy: -334.079
where: short stacking energy: -128.416
Base-Backbone interact. energy: -0.004
local terms energy: -114.791314
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -17.159
flat angles C4'-P-C4' energy: -21.428
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -33.981
Dist. restrs. and SS energy: 4.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -594.351129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.351129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.614130 (E_RNA)
where:
Base-Base interactions energy: -425.827
where: short stacking energy: -168.261
Base-Backbone interact. energy: -0.000
local terms energy: -168.786970
where:
bonds (distance) C4'-P energy: -31.786
bonds (distance) P-C4' energy: -26.434
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -27.266
tors. eta vs tors. theta energy: -51.142
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: 68
Temperature: 0.950000
Total energy: -564.577600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.577600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.910236 (E_RNA)
where:
Base-Base interactions energy: -408.081
where: short stacking energy: -158.420
Base-Backbone interact. energy: -0.204
local terms energy: -156.624734
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -41.402
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: 1
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -573.185382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.185382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.300354 (E_RNA)
where:
Base-Base interactions energy: -406.097
where: short stacking energy: -157.549
Base-Backbone interact. energy: -0.002
local terms energy: -167.743527
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -31.772
flat angles P-C4'-P energy: -27.549
tors. eta vs tors. theta energy: -51.346
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -566.586285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.586285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.957311 (E_RNA)
where:
Base-Base interactions energy: -413.888
where: short stacking energy: -170.567
Base-Backbone interact. energy: -0.219
local terms energy: -152.850230
where:
bonds (distance) C4'-P energy: -22.385
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -48.664
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: 8
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -563.476615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.476615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.786262 (E_RNA)
where:
Base-Base interactions energy: -412.590
where: short stacking energy: -160.091
Base-Backbone interact. energy: -0.075
local terms energy: -152.626587
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -26.607
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -535.435947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.435947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.644373 (E_RNA)
where:
Base-Base interactions energy: -398.204
where: short stacking energy: -155.701
Base-Backbone interact. energy: -0.005
local terms energy: -137.436177
where:
bonds (distance) C4'-P energy: -17.141
bonds (distance) P-C4' energy: -24.027
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -44.058
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: 5
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -505.755993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.755993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.457770 (E_RNA)
where:
Base-Base interactions energy: -371.155
where: short stacking energy: -141.951
Base-Backbone interact. energy: -0.036
local terms energy: -135.266477
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -12.480
tors. eta vs tors. theta energy: -35.482
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: 8, replica: 9
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -475.362280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.362280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.163369 (E_RNA)
where:
Base-Base interactions energy: -347.868
where: short stacking energy: -130.377
Base-Backbone interact. energy: -0.449
local terms energy: -129.846248
where:
bonds (distance) C4'-P energy: -20.689
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -27.110
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -34.222
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: 9, replica: 7
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -516.806500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.806500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.388067 (E_RNA)
where:
Base-Base interactions energy: -381.715
where: short stacking energy: -141.316
Base-Backbone interact. energy: 3.158
local terms energy: -138.831392
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -41.709
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: 10, replica: 2
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -478.370806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.370806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.863736 (E_RNA)
where:
Base-Base interactions energy: -347.643
where: short stacking energy: -130.435
Base-Backbone interact. energy: -0.295
local terms energy: -132.153865
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -37.915
Dist. restrs. and SS energy: 1.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -592.301917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.301917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.485668 (E_RNA)
where:
Base-Base interactions energy: -430.215
where: short stacking energy: -174.359
Base-Backbone interact. energy: -0.002
local terms energy: -162.268898
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -27.372
tors. eta vs tors. theta energy: -49.175
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: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -579.522576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.522576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.638791 (E_RNA)
where:
Base-Base interactions energy: -419.391
where: short stacking energy: -165.974
Base-Backbone interact. energy: -0.005
local terms energy: -163.372502
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -47.191
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -569.304863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.304863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.517044 (E_RNA)
where:
Base-Base interactions energy: -410.373
where: short stacking energy: -162.938
Base-Backbone interact. energy: -0.058
local terms energy: -159.086507
where:
bonds (distance) C4'-P energy: -30.821
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -24.834
tors. eta vs tors. theta energy: -44.631
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -562.277716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.277716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.481892 (E_RNA)
where:
Base-Base interactions energy: -412.216
where: short stacking energy: -162.298
Base-Backbone interact. energy: -0.267
local terms energy: -149.999058
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -45.234
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: 5, replica: 4
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -561.941548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.941548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.694162 (E_RNA)
where:
Base-Base interactions energy: -403.115
where: short stacking energy: -155.317
Base-Backbone interact. energy: -0.006
local terms energy: -159.573123
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -30.676
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -47.433
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: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -545.746233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.746233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.447404 (E_RNA)
where:
Base-Base interactions energy: -400.330
where: short stacking energy: -159.814
Base-Backbone interact. energy: -0.025
local terms energy: -146.092436
where:
bonds (distance) C4'-P energy: -21.022
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -41.589
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -488.748018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.748018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.487310 (E_RNA)
where:
Base-Base interactions energy: -366.739
where: short stacking energy: -142.915
Base-Backbone interact. energy: -0.022
local terms energy: -122.725717
where:
bonds (distance) C4'-P energy: -20.573
bonds (distance) P-C4' energy: -23.894
flat angles C4'-P-C4' energy: -26.626
flat angles P-C4'-P energy: -12.698
tors. eta vs tors. theta energy: -38.935
Dist. restrs. and SS energy: 0.739 (S_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: 69
Temperature: 1.250000
Total energy: -473.085578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.085578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.269352 (E_RNA)
where:
Base-Base interactions energy: -345.187
where: short stacking energy: -123.341
Base-Backbone interact. energy: -0.828
local terms energy: -127.254414
where:
bonds (distance) C4'-P energy: -24.364
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -21.911
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -32.681
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -528.522123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.522123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.440359 (E_RNA)
where:
Base-Base interactions energy: -381.280
where: short stacking energy: -148.373
Base-Backbone interact. energy: -0.098
local terms energy: -148.062525
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -25.104
flat angles P-C4'-P energy: -23.611
tors. eta vs tors. theta energy: -44.819
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: 10, replica: 2
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -507.333885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.333885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.725603 (E_RNA)
where:
Base-Base interactions energy: -377.309
where: short stacking energy: -145.237
Base-Backbone interact. energy: -0.638
local terms energy: -130.707220
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -18.700
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -19.268
tors. eta vs tors. theta energy: -44.785
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -586.300740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.300740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.604595 (E_RNA)
where:
Base-Base interactions energy: -431.610
where: short stacking energy: -175.770
Base-Backbone interact. energy: -0.014
local terms energy: -154.980714
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -48.481
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: 2, replica: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -596.785154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.785154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.842286 (E_RNA)
where:
Base-Base interactions energy: -443.533
where: short stacking energy: -176.463
Base-Backbone interact. energy: -0.025
local terms energy: -153.283947
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -48.492
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: 3, replica: 10
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -571.451736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.451736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.483532 (E_RNA)
where:
Base-Base interactions energy: -418.486
where: short stacking energy: -162.901
Base-Backbone interact. energy: -0.001
local terms energy: -152.996443
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -26.507
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -49.903
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -566.854829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.854829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.067361 (E_RNA)
where:
Base-Base interactions energy: -413.305
where: short stacking energy: -158.201
Base-Backbone interact. energy: -0.016
local terms energy: -153.746079
where:
bonds (distance) C4'-P energy: -23.562
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -45.343
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: 4
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -551.591717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.591717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.830420 (E_RNA)
where:
Base-Base interactions energy: -398.831
where: short stacking energy: -158.042
Base-Backbone interact. energy: -0.079
local terms energy: -152.920727
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -24.012
tors. eta vs tors. theta energy: -45.158
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: 3
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -550.826998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.826998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.175625 (E_RNA)
where:
Base-Base interactions energy: -413.380
where: short stacking energy: -167.078
Base-Backbone interact. energy: -0.010
local terms energy: -137.785255
where:
bonds (distance) C4'-P energy: -19.869
bonds (distance) P-C4' energy: -19.751
flat angles C4'-P-C4' energy: -31.652
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -44.383
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: 9
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -486.087937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.087937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.567423 (E_RNA)
where:
Base-Base interactions energy: -363.384
where: short stacking energy: -128.118
Base-Backbone interact. energy: 2.735
local terms energy: -125.919035
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -30.981
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: 8, replica: 5
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -494.125520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.125520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.558291 (E_RNA)
where:
Base-Base interactions energy: -367.096
where: short stacking energy: -137.381
Base-Backbone interact. energy: 0.991
local terms energy: -128.628150
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -25.690
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -34.653
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -512.157929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.157929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.305796 (E_RNA)
where:
Base-Base interactions energy: -375.922
where: short stacking energy: -136.518
Base-Backbone interact. energy: -0.204
local terms energy: -137.179333
where:
bonds (distance) C4'-P energy: -26.761
bonds (distance) P-C4' energy: -24.720
flat angles C4'-P-C4' energy: -23.248
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -39.039
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -515.266484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.266484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.421872 (E_RNA)
where:
Base-Base interactions energy: -388.365
where: short stacking energy: -139.010
Base-Backbone interact. energy: -0.025
local terms energy: -127.032059
where:
bonds (distance) C4'-P energy: -13.289
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -41.886
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -577.901029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.901029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.105368 (E_RNA)
where:
Base-Base interactions energy: -418.846
where: short stacking energy: -166.651
Base-Backbone interact. energy: -0.122
local terms energy: -159.624847
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -31.385
flat angles P-C4'-P energy: -24.555
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.204 (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: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -582.204472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.204472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.529271 (E_RNA)
where:
Base-Base interactions energy: -421.694
where: short stacking energy: -164.780
Base-Backbone interact. energy: -0.007
local terms energy: -160.828040
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -47.075
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: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -571.102052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.102052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.277934 (E_RNA)
where:
Base-Base interactions energy: -419.114
where: short stacking energy: -164.012
Base-Backbone interact. energy: -0.164
local terms energy: -152.000268
where:
bonds (distance) C4'-P energy: -19.277
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -47.708
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: 8
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -559.133657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.133657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.230390 (E_RNA)
where:
Base-Base interactions energy: -405.849
where: short stacking energy: -161.239
Base-Backbone interact. energy: -0.008
local terms energy: -153.372582
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -44.369
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: 5, replica: 4
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -564.275278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.275278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.989495 (E_RNA)
where:
Base-Base interactions energy: -405.887
where: short stacking energy: -166.526
Base-Backbone interact. energy: -0.185
local terms energy: -158.917165
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -48.002
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: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -551.354850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.534886 (E_RNA)
where:
Base-Base interactions energy: -407.905
where: short stacking energy: -154.552
Base-Backbone interact. energy: -0.002
local terms energy: -143.687975
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -470.111006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.111006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.331017 (E_RNA)
where:
Base-Base interactions energy: -344.737
where: short stacking energy: -123.115
Base-Backbone interact. energy: -0.627
local terms energy: -124.966958
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -20.190
flat angles P-C4'-P energy: -15.621
tors. eta vs tors. theta energy: -33.211
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: 2
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -520.158726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.158726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.475956 (E_RNA)
where:
Base-Base interactions energy: -386.174
where: short stacking energy: -149.082
Base-Backbone interact. energy: -0.003
local terms energy: -134.299867
where:
bonds (distance) C4'-P energy: -24.522
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -15.706
tors. eta vs tors. theta energy: -39.340
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: 9, replica: 5
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -475.242891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.242891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.663547 (E_RNA)
where:
Base-Base interactions energy: -348.649
where: short stacking energy: -131.474
Base-Backbone interact. energy: -0.084
local terms energy: -126.930457
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -27.601
flat angles C4'-P-C4' energy: -28.087
flat angles P-C4'-P energy: -9.758
tors. eta vs tors. theta energy: -35.222
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: 10, replica: 7
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -519.775529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.775529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.097931 (E_RNA)
where:
Base-Base interactions energy: -391.130
where: short stacking energy: -151.683
Base-Backbone interact. energy: -0.039
local terms energy: -128.929036
where:
bonds (distance) C4'-P energy: -7.419
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -46.202
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: 1, replica: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -580.758431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.758431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.289244 (E_RNA)
where:
Base-Base interactions energy: -416.902
where: short stacking energy: -166.235
Base-Backbone interact. energy: -0.002
local terms energy: -164.386147
where:
bonds (distance) C4'-P energy: -29.939
bonds (distance) P-C4' energy: -25.239
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -51.075
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: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -575.585226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.585226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.344551 (E_RNA)
where:
Base-Base interactions energy: -409.168
where: short stacking energy: -161.202
Base-Backbone interact. energy: -0.020
local terms energy: -167.204394
where:
bonds (distance) C4'-P energy: -31.968
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -26.855
tors. eta vs tors. theta energy: -50.936
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -557.567096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.567096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.702589 (E_RNA)
where:
Base-Base interactions energy: -402.633
where: short stacking energy: -155.884
Base-Backbone interact. energy: -0.015
local terms energy: -155.054815
where:
bonds (distance) C4'-P energy: -27.611
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -42.799
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: 8
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -561.380714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.380714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.476983 (E_RNA)
where:
Base-Base interactions energy: -409.129
where: short stacking energy: -158.059
Base-Backbone interact. energy: -0.001
local terms energy: -152.346113
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -23.012
flat angles C4'-P-C4' energy: -36.080
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -43.416
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: 5, replica: 3
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -555.589828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.589828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.784296 (E_RNA)
where:
Base-Base interactions energy: -399.005
where: short stacking energy: -156.236
Base-Backbone interact. energy: -0.619
local terms energy: -156.159829
where:
bonds (distance) C4'-P energy: -26.794
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -45.954
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: 4
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -552.298602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.298602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.948222 (E_RNA)
where:
Base-Base interactions energy: -405.375
where: short stacking energy: -162.850
Base-Backbone interact. energy: -0.347
local terms energy: -147.225664
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -46.034
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: 7, replica: 2
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -541.369090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.369090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.749533 (E_RNA)
where:
Base-Base interactions energy: -398.672
where: short stacking energy: -157.971
Base-Backbone interact. energy: 1.539
local terms energy: -148.692859
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -24.823
flat angles C4'-P-C4' energy: -28.698
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.077 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -486.725442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.725442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.356591 (E_RNA)
where:
Base-Base interactions energy: -358.266
where: short stacking energy: -135.850
Base-Backbone interact. energy: -0.643
local terms energy: -130.447304
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -25.962
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -36.712
Dist. restrs. and SS energy: 2.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -530.501284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.501284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.795213 (E_RNA)
where:
Base-Base interactions energy: -381.103
where: short stacking energy: -147.874
Base-Backbone interact. energy: 1.754
local terms energy: -151.446946
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -14.932
tors. eta vs tors. theta energy: -46.217
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: 10, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -474.984655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.984655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.004133 (E_RNA)
where:
Base-Base interactions energy: -339.154
where: short stacking energy: -127.347
Base-Backbone interact. energy: -0.802
local terms energy: -137.047981
where:
bonds (distance) C4'-P energy: -31.468
bonds (distance) P-C4' energy: -19.200
flat angles C4'-P-C4' energy: -24.803
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -36.239
Dist. restrs. and SS energy: 2.019 (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: 6
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -581.408131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.408131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.749400 (E_RNA)
where:
Base-Base interactions energy: -427.288
where: short stacking energy: -167.561
Base-Backbone interact. energy: -0.042
local terms energy: -155.069728
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -24.435
tors. eta vs tors. theta energy: -50.197
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -588.503246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.503246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.672363 (E_RNA)
where:
Base-Base interactions energy: -432.308
where: short stacking energy: -168.434
Base-Backbone interact. energy: -0.085
local terms energy: -156.279593
where:
bonds (distance) C4'-P energy: -30.394
bonds (distance) P-C4' energy: -21.959
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -23.153
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: 3, replica: 10
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -566.193824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.193824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.378879 (E_RNA)
where:
Base-Base interactions energy: -409.040
where: short stacking energy: -159.500
Base-Backbone interact. energy: -0.760
local terms energy: -156.578992
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -27.933
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -50.298
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: 8
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -565.600054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.600054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.893802 (E_RNA)
where:
Base-Base interactions energy: -405.899
where: short stacking energy: -159.581
Base-Backbone interact. energy: -0.150
local terms energy: -159.844168
where:
bonds (distance) C4'-P energy: -30.954
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -23.945
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: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -561.319538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.319538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.787684 (E_RNA)
where:
Base-Base interactions energy: -409.885
where: short stacking energy: -163.849
Base-Backbone interact. energy: -0.576
local terms energy: -151.326070
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -48.641
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: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -556.467923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.467923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.670503 (E_RNA)
where:
Base-Base interactions energy: -408.392
where: short stacking energy: -158.363
Base-Backbone interact. energy: -0.001
local terms energy: -148.277465
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -44.225
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: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -550.837492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.837492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.943580 (E_RNA)
where:
Base-Base interactions energy: -400.636
where: short stacking energy: -155.861
Base-Backbone interact. energy: -0.077
local terms energy: -150.231058
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -23.740
tors. eta vs tors. theta energy: -45.239
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -544.750487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.750487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.205577 (E_RNA)
where:
Base-Base interactions energy: -405.107
where: short stacking energy: -153.526
Base-Backbone interact. energy: -0.095
local terms energy: -140.002848
where:
bonds (distance) C4'-P energy: -10.486
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -48.535
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: 9, replica: 9
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -476.080769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.080769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.761804 (E_RNA)
where:
Base-Base interactions energy: -351.154
where: short stacking energy: -130.061
Base-Backbone interact. energy: 0.399
local terms energy: -126.006297
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -22.196
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -15.313
tors. eta vs tors. theta energy: -33.991
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: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -477.912607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.912607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.690325 (E_RNA)
where:
Base-Base interactions energy: -361.991
where: short stacking energy: -131.032
Base-Backbone interact. energy: -0.050
local terms energy: -116.649087
where:
bonds (distance) C4'-P energy: -19.206
bonds (distance) P-C4' energy: -23.778
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -12.058
tors. eta vs tors. theta energy: -33.809
Dist. restrs. and SS energy: 0.778 (S_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: 74
Temperature: 0.900000
Total energy: -600.288954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.288954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.618988 (E_RNA)
where:
Base-Base interactions energy: -439.221
where: short stacking energy: -170.354
Base-Backbone interact. energy: -0.002
local terms energy: -161.395882
where:
bonds (distance) C4'-P energy: -28.270
bonds (distance) P-C4' energy: -25.527
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -51.451
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: 6
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -585.216723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.216723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.579909 (E_RNA)
where:
Base-Base interactions energy: -429.753
where: short stacking energy: -169.009
Base-Backbone interact. energy: 0.177
local terms energy: -156.003825
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -46.654
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: 3, replica: 8
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -579.586783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.586783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.927752 (E_RNA)
where:
Base-Base interactions energy: -415.055
where: short stacking energy: -161.815
Base-Backbone interact. energy: -0.001
local terms energy: -166.872762
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -28.124
tors. eta vs tors. theta energy: -50.626
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -589.149239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.149239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.437681 (E_RNA)
where:
Base-Base interactions energy: -421.303
where: short stacking energy: -166.452
Base-Backbone interact. energy: -0.001
local terms energy: -168.133683
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -30.430
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -26.990
tors. eta vs tors. theta energy: -48.306
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: 5, replica: 3
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -556.418843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.418843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.509262 (E_RNA)
where:
Base-Base interactions energy: -408.503
where: short stacking energy: -161.834
Base-Backbone interact. energy: -0.325
local terms energy: -147.682226
where:
bonds (distance) C4'-P energy: -30.519
bonds (distance) P-C4' energy: -15.541
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -47.860
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: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -547.506531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.506531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.722202 (E_RNA)
where:
Base-Base interactions energy: -396.923
where: short stacking energy: -158.874
Base-Backbone interact. energy: -0.001
local terms energy: -150.798142
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -47.387
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: 7, replica: 7
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -548.088942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.088942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.152676 (E_RNA)
where:
Base-Base interactions energy: -405.301
where: short stacking energy: -164.983
Base-Backbone interact. energy: -0.005
local terms energy: -142.846666
where:
bonds (distance) C4'-P energy: -18.891
bonds (distance) P-C4' energy: -19.145
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -46.028
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: 8, replica: 4
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -528.712638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.712638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.903776 (E_RNA)
where:
Base-Base interactions energy: -393.258
where: short stacking energy: -151.527
Base-Backbone interact. energy: -0.003
local terms energy: -135.642800
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -12.303
tors. eta vs tors. theta energy: -44.591
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: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -465.134130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.134130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.883979 (E_RNA)
where:
Base-Base interactions energy: -353.345
where: short stacking energy: -124.995
Base-Backbone interact. energy: 7.506
local terms energy: -120.045629
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -25.047
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -29.357
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: 10, replica: 5
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -472.282284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.282284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.026464 (E_RNA)
where:
Base-Base interactions energy: -346.910
where: short stacking energy: -130.667
Base-Backbone interact. energy: -0.012
local terms energy: -127.446613
where:
bonds (distance) C4'-P energy: -31.271
bonds (distance) P-C4' energy: -19.377
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -8.798
tors. eta vs tors. theta energy: -37.988
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -593.138435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.398415 (E_RNA)
where:
Base-Base interactions energy: -425.429
where: short stacking energy: -169.372
Base-Backbone interact. energy: -0.003
local terms energy: -167.965922
where:
bonds (distance) C4'-P energy: -31.808
bonds (distance) P-C4' energy: -31.655
flat angles C4'-P-C4' energy: -34.653
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -46.480
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: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -580.354541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.354541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.545108 (E_RNA)
where:
Base-Base interactions energy: -418.470
where: short stacking energy: -165.498
Base-Backbone interact. energy: -0.097
local terms energy: -162.445936
where:
bonds (distance) C4'-P energy: -31.433
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -49.770
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -581.024136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.024136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.210928 (E_RNA)
where:
Base-Base interactions energy: -428.431
where: short stacking energy: -171.604
Base-Backbone interact. energy: -0.008
local terms energy: -152.772296
where:
bonds (distance) C4'-P energy: -16.551
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -25.075
tors. eta vs tors. theta energy: -48.409
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: 10
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -563.853515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.853515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.921547 (E_RNA)
where:
Base-Base interactions energy: -414.508
where: short stacking energy: -164.338
Base-Backbone interact. energy: -0.000
local terms energy: -149.412873
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -22.825
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -47.010
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: 3
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -546.171074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.171074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.394180 (E_RNA)
where:
Base-Base interactions energy: -399.061
where: short stacking energy: -158.523
Base-Backbone interact. energy: -0.043
local terms energy: -147.290879
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -28.758
flat angles P-C4'-P energy: -27.399
tors. eta vs tors. theta energy: -45.949
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: 7
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -544.513642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.513642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.305858 (E_RNA)
where:
Base-Base interactions energy: -395.247
where: short stacking energy: -155.034
Base-Backbone interact. energy: -0.027
local terms energy: -150.031903
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -47.444
Dist. restrs. and SS energy: 0.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -535.954768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.954768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.305178 (E_RNA)
where:
Base-Base interactions energy: -401.853
where: short stacking energy: -158.544
Base-Backbone interact. energy: -0.068
local terms energy: -134.384418
where:
bonds (distance) C4'-P energy: -20.935
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -42.909
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: 75
Temperature: 1.250000
Total energy: -532.315628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.315628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.497060 (E_RNA)
where:
Base-Base interactions energy: -400.424
where: short stacking energy: -158.044
Base-Backbone interact. energy: -0.007
local terms energy: -132.066591
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -20.404
flat angles C4'-P-C4' energy: -25.844
flat angles P-C4'-P energy: -21.012
tors. eta vs tors. theta energy: -42.389
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: 9
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -470.004606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.004606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.458963 (E_RNA)
where:
Base-Base interactions energy: -356.719
where: short stacking energy: -126.968
Base-Backbone interact. energy: 0.555
local terms energy: -114.295756
where:
bonds (distance) C4'-P energy: -16.571
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -25.377
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -33.774
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: 5
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -469.865734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.865734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.975140 (E_RNA)
where:
Base-Base interactions energy: -360.321
where: short stacking energy: -127.411
Base-Backbone interact. energy: 0.183
local terms energy: -109.837909
where:
bonds (distance) C4'-P energy: -10.425
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -16.716
tors. eta vs tors. theta energy: -36.506
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: 1, replica: 8
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -587.879593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.879593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.160943 (E_RNA)
where:
Base-Base interactions energy: -430.216
where: short stacking energy: -166.937
Base-Backbone interact. energy: -0.050
local terms energy: -160.058925
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -26.753
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -24.667
tors. eta vs tors. theta energy: -48.434
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -577.494025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.494025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.765266 (E_RNA)
where:
Base-Base interactions energy: -416.254
where: short stacking energy: -164.595
Base-Backbone interact. energy: -0.150
local terms energy: -161.931646
where:
bonds (distance) C4'-P energy: -32.304
bonds (distance) P-C4' energy: -28.807
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -50.576
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -574.050873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.050873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.225573 (E_RNA)
where:
Base-Base interactions energy: -415.514
where: short stacking energy: -162.305
Base-Backbone interact. energy: -0.097
local terms energy: -158.614124
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -46.067
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: 10
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -564.391224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.391224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.814036 (E_RNA)
where:
Base-Base interactions energy: -420.301
where: short stacking energy: -161.112
Base-Backbone interact. energy: -0.100
local terms energy: -144.413072
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -19.197
flat angles C4'-P-C4' energy: -35.157
flat angles P-C4'-P energy: -19.329
tors. eta vs tors. theta energy: -46.809
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: 7
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -553.108994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.108994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.451824 (E_RNA)
where:
Base-Base interactions energy: -401.765
where: short stacking energy: -157.290
Base-Backbone interact. energy: -0.006
local terms energy: -151.681114
where:
bonds (distance) C4'-P energy: -32.477
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -32.081
flat angles P-C4'-P energy: -17.099
tors. eta vs tors. theta energy: -41.859
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: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -535.161053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.161053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.301632 (E_RNA)
where:
Base-Base interactions energy: -394.166
where: short stacking energy: -151.184
Base-Backbone interact. energy: -0.892
local terms energy: -140.244015
where:
bonds (distance) C4'-P energy: -20.083
bonds (distance) P-C4' energy: -25.403
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -526.054821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.054821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.435275 (E_RNA)
where:
Base-Base interactions energy: -386.705
where: short stacking energy: -145.223
Base-Backbone interact. energy: -0.041
local terms energy: -139.689571
where:
bonds (distance) C4'-P energy: -23.221
bonds (distance) P-C4' energy: -23.583
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -44.025
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: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -531.662581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.662581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.804652 (E_RNA)
where:
Base-Base interactions energy: -390.869
where: short stacking energy: -141.754
Base-Backbone interact. energy: -0.010
local terms energy: -140.926427
where:
bonds (distance) C4'-P energy: -19.284
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -40.828
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: 5
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -465.378400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.378400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.560097 (E_RNA)
where:
Base-Base interactions energy: -336.309
where: short stacking energy: -120.740
Base-Backbone interact. energy: -0.374
local terms energy: -132.876940
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -31.443
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -34.903
Dist. restrs. and SS energy: 4.182 (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: 9
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -444.368815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.368815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.818804 (E_RNA)
where:
Base-Base interactions energy: -335.255
where: short stacking energy: -116.830
Base-Backbone interact. energy: 2.314
local terms energy: -111.878055
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -26.094
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -27.911
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: 1, replica: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -586.127959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.127959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.192757 (E_RNA)
where:
Base-Base interactions energy: -421.960
where: short stacking energy: -169.695
Base-Backbone interact. energy: -0.003
local terms energy: -164.229651
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -52.115
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -578.047141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.047141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.354574 (E_RNA)
where:
Base-Base interactions energy: -417.999
where: short stacking energy: -164.074
Base-Backbone interact. energy: -0.014
local terms energy: -160.341172
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -28.383
flat angles C4'-P-C4' energy: -32.523
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -51.412
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: 3, replica: 1
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -571.530864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.530864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.654214 (E_RNA)
where:
Base-Base interactions energy: -411.529
where: short stacking energy: -161.228
Base-Backbone interact. energy: -0.290
local terms energy: -160.128920
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -33.918
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -557.467901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.467901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.996022 (E_RNA)
where:
Base-Base interactions energy: -400.603
where: short stacking energy: -156.081
Base-Backbone interact. energy: -0.249
local terms energy: -157.144132
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -44.753
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: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -572.583066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.583066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.721808 (E_RNA)
where:
Base-Base interactions energy: -413.786
where: short stacking energy: -162.449
Base-Backbone interact. energy: -0.260
local terms energy: -158.675525
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -48.171
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -545.779184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.779184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.325209 (E_RNA)
where:
Base-Base interactions energy: -393.524
where: short stacking energy: -154.314
Base-Backbone interact. energy: -0.011
local terms energy: -152.794737
where:
bonds (distance) C4'-P energy: -20.282
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -35.391
flat angles P-C4'-P energy: -25.794
tors. eta vs tors. theta energy: -41.695
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -517.286366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.286366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.893829 (E_RNA)
where:
Base-Base interactions energy: -379.775
where: short stacking energy: -143.453
Base-Backbone interact. energy: -0.416
local terms energy: -137.702383
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -42.176
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: 2
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -532.807150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.607694 (E_RNA)
where:
Base-Base interactions energy: -390.118
where: short stacking energy: -152.932
Base-Backbone interact. energy: -0.033
local terms energy: -143.456768
where:
bonds (distance) C4'-P energy: -29.157
bonds (distance) P-C4' energy: -19.641
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -43.518
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: 9, replica: 5
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -472.889897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.889897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.852886 (E_RNA)
where:
Base-Base interactions energy: -347.935
where: short stacking energy: -128.835
Base-Backbone interact. energy: 0.623
local terms energy: -127.389238
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -15.848
tors. eta vs tors. theta energy: -38.214
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -493.009384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.009384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.797873 (E_RNA)
where:
Base-Base interactions energy: -363.050
where: short stacking energy: -135.562
Base-Backbone interact. energy: -0.993
local terms energy: -129.755568
where:
bonds (distance) C4'-P energy: -24.590
bonds (distance) P-C4' energy: -24.622
flat angles C4'-P-C4' energy: -26.322
flat angles P-C4'-P energy: -14.224
tors. eta vs tors. theta energy: -39.997
Dist. restrs. and SS energy: 0.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -594.928156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.928156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.973504 (E_RNA)
where:
Base-Base interactions energy: -426.138
where: short stacking energy: -168.506
Base-Backbone interact. energy: -0.000
local terms energy: -168.835503
where:
bonds (distance) C4'-P energy: -32.204
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -50.802
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: 8
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -579.277421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.277421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.394239 (E_RNA)
where:
Base-Base interactions energy: -416.353
where: short stacking energy: -160.596
Base-Backbone interact. energy: -0.017
local terms energy: -163.024741
where:
bonds (distance) C4'-P energy: -26.492
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -35.026
flat angles P-C4'-P energy: -25.988
tors. eta vs tors. theta energy: -45.614
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: 7
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -566.703596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.703596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.938100 (E_RNA)
where:
Base-Base interactions energy: -408.435
where: short stacking energy: -160.247
Base-Backbone interact. energy: -0.003
local terms energy: -158.500109
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -48.791
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: 4, replica: 1
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -566.758686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.758686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.934555 (E_RNA)
where:
Base-Base interactions energy: -418.284
where: short stacking energy: -167.292
Base-Backbone interact. energy: -0.043
local terms energy: -150.556005
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -20.382
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -45.562
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -567.248528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.248528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.461338 (E_RNA)
where:
Base-Base interactions energy: -411.421
where: short stacking energy: -161.411
Base-Backbone interact. energy: -0.041
local terms energy: -155.998957
where:
bonds (distance) C4'-P energy: -32.127
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -28.620
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -546.487397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.487397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.671888 (E_RNA)
where:
Base-Base interactions energy: -399.017
where: short stacking energy: -155.864
Base-Backbone interact. energy: -0.004
local terms energy: -147.651578
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -45.727
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: 2
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -540.592066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.793266 (E_RNA)
where:
Base-Base interactions energy: -396.925
where: short stacking energy: -157.723
Base-Backbone interact. energy: -0.001
local terms energy: -143.867554
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -30.400
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -46.343
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: 3
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -507.314702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.314702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.709016 (E_RNA)
where:
Base-Base interactions energy: -391.401
where: short stacking energy: -152.247
Base-Backbone interact. energy: -0.037
local terms energy: -116.271452
where:
bonds (distance) C4'-P energy: -16.504
bonds (distance) P-C4' energy: -19.181
flat angles C4'-P-C4' energy: -22.067
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -38.132
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: 9, replica: 9
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -450.149155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.149155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.057862 (E_RNA)
where:
Base-Base interactions energy: -337.185
where: short stacking energy: -118.757
Base-Backbone interact. energy: 0.146
local terms energy: -114.019230
where:
bonds (distance) C4'-P energy: -14.980
bonds (distance) P-C4' energy: -18.103
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -28.895
Dist. restrs. and SS energy: 0.909 (S_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: 78
Temperature: 1.350000
Total energy: -457.552102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.552102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.505101 (E_RNA)
where:
Base-Base interactions energy: -335.797
where: short stacking energy: -129.507
Base-Backbone interact. energy: -0.622
local terms energy: -124.085625
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -21.507
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -16.381
tors. eta vs tors. theta energy: -35.837
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -596.056107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.056107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.142715 (E_RNA)
where:
Base-Base interactions energy: -432.452
where: short stacking energy: -174.234
Base-Backbone interact. energy: -0.156
local terms energy: -163.534704
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -36.016
flat angles P-C4'-P energy: -23.032
tors. eta vs tors. theta energy: -50.399
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -576.968691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.968691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.222119 (E_RNA)
where:
Base-Base interactions energy: -404.797
where: short stacking energy: -159.660
Base-Backbone interact. energy: -0.003
local terms energy: -172.422380
where:
bonds (distance) C4'-P energy: -29.262
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -28.596
tors. eta vs tors. theta energy: -47.988
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: 3, replica: 8
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -565.864439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.864439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.528490 (E_RNA)
where:
Base-Base interactions energy: -411.162
where: short stacking energy: -162.534
Base-Backbone interact. energy: -0.006
local terms energy: -155.961883
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -45.798
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -571.681874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.681874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.838517 (E_RNA)
where:
Base-Base interactions energy: -412.962
where: short stacking energy: -161.379
Base-Backbone interact. energy: -0.123
local terms energy: -158.805593
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -46.920
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -552.418812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.418812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.780988 (E_RNA)
where:
Base-Base interactions energy: -410.558
where: short stacking energy: -159.636
Base-Backbone interact. energy: -0.060
local terms energy: -142.162976
where:
bonds (distance) C4'-P energy: -13.173
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -36.563
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -46.358
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: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -544.610368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.610368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.163155 (E_RNA)
where:
Base-Base interactions energy: -399.299
where: short stacking energy: -152.203
Base-Backbone interact. energy: -0.001
local terms energy: -145.862490
where:
bonds (distance) C4'-P energy: -14.331
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -43.591
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: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -542.561993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.561993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.891207 (E_RNA)
where:
Base-Base interactions energy: -392.970
where: short stacking energy: -152.637
Base-Backbone interact. energy: -0.002
local terms energy: -150.918957
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -43.599
Dist. restrs. and SS energy: 1.329 (S_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: 79
Temperature: 1.250000
Total energy: -480.792068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.403900 (E_RNA)
where:
Base-Base interactions energy: -363.368
where: short stacking energy: -133.695
Base-Backbone interact. energy: 1.265
local terms energy: -120.300774
where:
bonds (distance) C4'-P energy: -20.136
bonds (distance) P-C4' energy: -18.170
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -19.988
tors. eta vs tors. theta energy: -36.212
Dist. restrs. and SS energy: 1.612 (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: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -526.777942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.777942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.823467 (E_RNA)
where:
Base-Base interactions energy: -396.851
where: short stacking energy: -149.800
Base-Backbone interact. energy: -0.007
local terms energy: -129.966000
where:
bonds (distance) C4'-P energy: -17.437
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -26.525
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -42.737
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -469.059182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.059182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.667541 (E_RNA)
where:
Base-Base interactions energy: -353.389
where: short stacking energy: -130.504
Base-Backbone interact. energy: 2.606
local terms energy: -118.884360
where:
bonds (distance) C4'-P energy: -20.884
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -13.154
tors. eta vs tors. theta energy: -34.277
Dist. restrs. and SS energy: 0.608 (S_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: 80
Temperature: 0.900000
Total energy: -577.916931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.916931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.183428 (E_RNA)
where:
Base-Base interactions energy: -421.643
where: short stacking energy: -166.954
Base-Backbone interact. energy: -0.127
local terms energy: -156.412787
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -25.915
flat angles C4'-P-C4' energy: -31.299
flat angles P-C4'-P energy: -27.150
tors. eta vs tors. theta energy: -46.449
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: 80
Temperature: 0.950000
Total energy: -582.926235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.926235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.184691 (E_RNA)
where:
Base-Base interactions energy: -419.941
where: short stacking energy: -168.617
Base-Backbone interact. energy: -0.239
local terms energy: -163.004666
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -49.995
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: 1
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -567.807593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.807593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.033809 (E_RNA)
where:
Base-Base interactions energy: -411.558
where: short stacking energy: -158.585
Base-Backbone interact. energy: -0.004
local terms energy: -156.471160
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -34.035
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -45.936
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: 4, replica: 8
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -564.075072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.075072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.672819 (E_RNA)
where:
Base-Base interactions energy: -410.323
where: short stacking energy: -162.291
Base-Backbone interact. energy: 0.263
local terms energy: -154.612754
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -49.602
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: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -542.189666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.189666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.574836 (E_RNA)
where:
Base-Base interactions energy: -391.999
where: short stacking energy: -148.163
Base-Backbone interact. energy: -0.010
local terms energy: -150.565732
where:
bonds (distance) C4'-P energy: -28.250
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -43.005
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: 6, replica: 10
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -555.521543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.521543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.822452 (E_RNA)
where:
Base-Base interactions energy: -399.687
where: short stacking energy: -157.589
Base-Backbone interact. energy: -0.129
local terms energy: -156.006855
where:
bonds (distance) C4'-P energy: -29.486
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -46.239
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: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -542.330173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.330173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.662298 (E_RNA)
where:
Base-Base interactions energy: -394.487
where: short stacking energy: -156.908
Base-Backbone interact. energy: -0.014
local terms energy: -148.160747
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -44.969
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: 9
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -491.615829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.615829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.263461 (E_RNA)
where:
Base-Base interactions energy: -362.021
where: short stacking energy: -130.306
Base-Backbone interact. energy: -0.464
local terms energy: -129.778858
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -17.654
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -33.494
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: 9, replica: 5
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -463.081643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.081643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.236691 (E_RNA)
where:
Base-Base interactions energy: -334.690
where: short stacking energy: -128.537
Base-Backbone interact. energy: 2.550
local terms energy: -134.097525
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -33.075
Dist. restrs. and SS energy: 3.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -520.309814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.309814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.914108 (E_RNA)
where:
Base-Base interactions energy: -379.179
where: short stacking energy: -145.642
Base-Backbone interact. energy: -0.012
local terms energy: -141.723435
where:
bonds (distance) C4'-P energy: -16.427
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -43.832
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: 1, replica: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -580.490393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.490393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.636687 (E_RNA)
where:
Base-Base interactions energy: -426.999
where: short stacking energy: -168.639
Base-Backbone interact. energy: -0.001
local terms energy: -153.637422
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -48.032
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: 6
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -589.316319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.316319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.543359 (E_RNA)
where:
Base-Base interactions energy: -426.826
where: short stacking energy: -170.242
Base-Backbone interact. energy: -0.113
local terms energy: -163.384512
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -50.858
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -572.450499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.450499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.789012 (E_RNA)
where:
Base-Base interactions energy: -412.420
where: short stacking energy: -162.305
Base-Backbone interact. energy: -0.273
local terms energy: -160.096047
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -48.219
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: 2
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -558.724641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.724641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.850111 (E_RNA)
where:
Base-Base interactions energy: -415.990
where: short stacking energy: -158.588
Base-Backbone interact. energy: -0.074
local terms energy: -142.786539
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -40.668
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: 8
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -565.083587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.083587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.316287 (E_RNA)
where:
Base-Base interactions energy: -412.906
where: short stacking energy: -161.717
Base-Backbone interact. energy: -0.066
local terms energy: -153.379445
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -47.232
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -556.131554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.131554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.502433 (E_RNA)
where:
Base-Base interactions energy: -401.046
where: short stacking energy: -155.112
Base-Backbone interact. energy: -0.033
local terms energy: -155.423260
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -45.911
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: 7, replica: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -548.648456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.648456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.278562 (E_RNA)
where:
Base-Base interactions energy: -400.740
where: short stacking energy: -159.563
Base-Backbone interact. energy: -0.334
local terms energy: -148.204570
where:
bonds (distance) C4'-P energy: -18.156
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -45.061
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: 5
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -479.553393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.942419 (E_RNA)
where:
Base-Base interactions energy: -353.157
where: short stacking energy: -127.114
Base-Backbone interact. energy: -0.234
local terms energy: -127.551368
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -32.794
Dist. restrs. and SS energy: 1.389 (S_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: 81
Temperature: 1.300000
Total energy: -482.375289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.375289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.321620 (E_RNA)
where:
Base-Base interactions energy: -345.032
where: short stacking energy: -133.130
Base-Backbone interact. energy: 0.674
local terms energy: -141.963439
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -27.695
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -41.070
Dist. restrs. and SS energy: 3.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -513.332918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.332918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.762623 (E_RNA)
where:
Base-Base interactions energy: -376.759
where: short stacking energy: -145.152
Base-Backbone interact. energy: -0.004
local terms energy: -136.999316
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -23.502
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -42.081
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: 1, replica: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -587.038014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.038014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.160017 (E_RNA)
where:
Base-Base interactions energy: -424.654
where: short stacking energy: -163.266
Base-Backbone interact. energy: -0.042
local terms energy: -162.463804
where:
bonds (distance) C4'-P energy: -31.898
bonds (distance) P-C4' energy: -25.629
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -48.442
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -583.759859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.759859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.138237 (E_RNA)
where:
Base-Base interactions energy: -425.398
where: short stacking energy: -166.196
Base-Backbone interact. energy: -0.255
local terms energy: -158.603486
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -49.018
Dist. restrs. and SS energy: 0.378 (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: 1
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -568.905586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.905586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.356009 (E_RNA)
where:
Base-Base interactions energy: -403.985
where: short stacking energy: -158.081
Base-Backbone interact. energy: -0.002
local terms energy: -166.151339
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -47.929
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -549.387028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.387028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.593051 (E_RNA)
where:
Base-Base interactions energy: -399.863
where: short stacking energy: -151.837
Base-Backbone interact. energy: -0.083
local terms energy: -149.646524
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -26.270
flat angles C4'-P-C4' energy: -32.758
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -45.820
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: 8
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -553.575052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.575052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.935879 (E_RNA)
where:
Base-Base interactions energy: -408.791
where: short stacking energy: -158.150
Base-Backbone interact. energy: -0.016
local terms energy: -145.128079
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -48.116
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: 10
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -559.229206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.229206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.388799 (E_RNA)
where:
Base-Base interactions energy: -405.243
where: short stacking energy: -158.359
Base-Backbone interact. energy: -0.599
local terms energy: -153.546920
where:
bonds (distance) C4'-P energy: -22.304
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -47.903
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: 7, replica: 4
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -545.905092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.905092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.219546 (E_RNA)
where:
Base-Base interactions energy: -406.453
where: short stacking energy: -155.791
Base-Backbone interact. energy: -0.002
local terms energy: -139.764645
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -43.762
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: 8, replica: 5
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -489.203464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.203464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.505451 (E_RNA)
where:
Base-Base interactions energy: -378.580
where: short stacking energy: -137.540
Base-Backbone interact. energy: 1.325
local terms energy: -112.249655
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -15.996
flat angles C4'-P-C4' energy: -25.851
flat angles P-C4'-P energy: -17.455
tors. eta vs tors. theta energy: -33.468
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: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -527.594679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.594679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.946446 (E_RNA)
where:
Base-Base interactions energy: -395.159
where: short stacking energy: -148.415
Base-Backbone interact. energy: -0.151
local terms energy: -132.636335
where:
bonds (distance) C4'-P energy: -21.873
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -22.774
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -44.147
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: 82
Temperature: 1.350000
Total energy: -479.708863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.165806 (E_RNA)
where:
Base-Base interactions energy: -350.365
where: short stacking energy: -123.005
Base-Backbone interact. energy: 0.154
local terms energy: -131.954088
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -33.851
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -593.561333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.561333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.754819 (E_RNA)
where:
Base-Base interactions energy: -419.104
where: short stacking energy: -163.873
Base-Backbone interact. energy: -0.582
local terms energy: -174.068129
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -32.211
flat angles C4'-P-C4' energy: -33.975
flat angles P-C4'-P energy: -26.810
tors. eta vs tors. theta energy: -49.985
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: 6
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -593.327573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.693419 (E_RNA)
where:
Base-Base interactions energy: -429.438
where: short stacking energy: -168.440
Base-Backbone interact. energy: -0.093
local terms energy: -165.233150
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -32.496
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -49.874
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -576.295359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.295359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.512256 (E_RNA)
where:
Base-Base interactions energy: -419.251
where: short stacking energy: -163.325
Base-Backbone interact. energy: -0.010
local terms energy: -157.297993
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -48.249
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -565.771360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.771360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.954234 (E_RNA)
where:
Base-Base interactions energy: -408.154
where: short stacking energy: -158.201
Base-Backbone interact. energy: -0.156
local terms energy: -158.315412
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -549.869187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.869187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.136520 (E_RNA)
where:
Base-Base interactions energy: -404.043
where: short stacking energy: -155.783
Base-Backbone interact. energy: -0.427
local terms energy: -145.666630
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -32.403
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -546.322650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.322650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.677655 (E_RNA)
where:
Base-Base interactions energy: -399.625
where: short stacking energy: -156.921
Base-Backbone interact. energy: -0.409
local terms energy: -147.165184
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -43.955
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -538.649974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.649974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.835784 (E_RNA)
where:
Base-Base interactions energy: -403.323
where: short stacking energy: -160.264
Base-Backbone interact. energy: -0.004
local terms energy: -135.509324
where:
bonds (distance) C4'-P energy: -14.084
bonds (distance) P-C4' energy: -26.669
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -45.435
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: 8, replica: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -520.548546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.548546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.796461 (E_RNA)
where:
Base-Base interactions energy: -384.777
where: short stacking energy: -146.842
Base-Backbone interact. energy: -0.242
local terms energy: -135.777537
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -22.451
flat angles C4'-P-C4' energy: -27.066
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -39.702
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: 5
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -475.920066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.920066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.536415 (E_RNA)
where:
Base-Base interactions energy: -356.640
where: short stacking energy: -131.814
Base-Backbone interact. energy: -0.509
local terms energy: -119.387399
where:
bonds (distance) C4'-P energy: -21.744
bonds (distance) P-C4' energy: -20.337
flat angles C4'-P-C4' energy: -28.450
flat angles P-C4'-P energy: -12.737
tors. eta vs tors. theta energy: -36.119
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: 9
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -476.086073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.086073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.025992 (E_RNA)
where:
Base-Base interactions energy: -356.880
where: short stacking energy: -130.065
Base-Backbone interact. energy: -0.605
local terms energy: -121.540411
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -17.431
flat angles C4'-P-C4' energy: -27.494
flat angles P-C4'-P energy: -15.394
tors. eta vs tors. theta energy: -32.212
Dist. restrs. and SS energy: 2.940 (S_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: 84
Temperature: 0.900000
Total energy: -581.052565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.052565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.121921 (E_RNA)
where:
Base-Base interactions energy: -422.397
where: short stacking energy: -165.595
Base-Backbone interact. energy: -0.003
local terms energy: -159.779158
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -581.361630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.361630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.548358 (E_RNA)
where:
Base-Base interactions energy: -421.483
where: short stacking energy: -160.904
Base-Backbone interact. energy: -0.001
local terms energy: -160.064797
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -47.103
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: 1
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -570.249078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.249078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.494713 (E_RNA)
where:
Base-Base interactions energy: -416.027
where: short stacking energy: -160.583
Base-Backbone interact. energy: -0.012
local terms energy: -154.456613
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -25.461
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -48.663
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: 8
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -558.538263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.538263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.842091 (E_RNA)
where:
Base-Base interactions energy: -413.580
where: short stacking energy: -159.583
Base-Backbone interact. energy: -0.004
local terms energy: -145.258448
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -26.209
flat angles P-C4'-P energy: -24.953
tors. eta vs tors. theta energy: -41.418
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: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -556.645409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.645409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.888836 (E_RNA)
where:
Base-Base interactions energy: -413.815
where: short stacking energy: -161.531
Base-Backbone interact. energy: -0.172
local terms energy: -142.901619
where:
bonds (distance) C4'-P energy: -18.166
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -47.105
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: 6, replica: 2
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -540.669183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.669183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.063131 (E_RNA)
where:
Base-Base interactions energy: -400.230
where: short stacking energy: -147.563
Base-Backbone interact. energy: -0.113
local terms energy: -140.720587
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -43.541
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: 84
Temperature: 1.200000
Total energy: -553.680813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.680813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.864746 (E_RNA)
where:
Base-Base interactions energy: -405.379
where: short stacking energy: -162.255
Base-Backbone interact. energy: -0.003
local terms energy: -148.482383
where:
bonds (distance) C4'-P energy: -24.091
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -23.388
tors. eta vs tors. theta energy: -46.295
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: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -530.348063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.654299 (E_RNA)
where:
Base-Base interactions energy: -392.631
where: short stacking energy: -150.015
Base-Backbone interact. energy: -0.106
local terms energy: -137.916525
where:
bonds (distance) C4'-P energy: -21.345
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -42.736
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: 84
Temperature: 1.300000
Total energy: -467.217870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.217870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.777511 (E_RNA)
where:
Base-Base interactions energy: -345.932
where: short stacking energy: -123.602
Base-Backbone interact. energy: 2.254
local terms energy: -124.098699
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -22.247
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -31.963
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: 10, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -461.860395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.860395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.811159 (E_RNA)
where:
Base-Base interactions energy: -344.622
where: short stacking energy: -130.260
Base-Backbone interact. energy: -0.510
local terms energy: -117.679658
where:
bonds (distance) C4'-P energy: -28.633
bonds (distance) P-C4' energy: -15.801
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -31.999
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: 1, replica: 6
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -584.572846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.572846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.613552 (E_RNA)
where:
Base-Base interactions energy: -420.468
where: short stacking energy: -164.139
Base-Backbone interact. energy: -0.001
local terms energy: -164.311247
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -27.326
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -27.711
tors. eta vs tors. theta energy: -47.211
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -575.348209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.348209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.504098 (E_RNA)
where:
Base-Base interactions energy: -423.656
where: short stacking energy: -167.681
Base-Backbone interact. energy: -0.098
local terms energy: -152.318586
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -23.328
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -27.559
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: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -584.778352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.778352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.090158 (E_RNA)
where:
Base-Base interactions energy: -421.480
where: short stacking energy: -169.586
Base-Backbone interact. energy: -0.001
local terms energy: -163.609156
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -49.741
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: 10
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -561.263655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.263655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.494661 (E_RNA)
where:
Base-Base interactions energy: -408.617
where: short stacking energy: -164.462
Base-Backbone interact. energy: -0.002
local terms energy: -152.875935
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -27.800
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -47.619
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: 8
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -567.963906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.963906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.468432 (E_RNA)
where:
Base-Base interactions energy: -417.744
where: short stacking energy: -164.961
Base-Backbone interact. energy: -0.003
local terms energy: -150.721032
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -16.138
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -47.476
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: 6, replica: 4
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -558.223878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.223878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.365317 (E_RNA)
where:
Base-Base interactions energy: -409.937
where: short stacking energy: -160.017
Base-Backbone interact. energy: -0.002
local terms energy: -148.426686
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -45.358
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -548.429337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.429337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.832787 (E_RNA)
where:
Base-Base interactions energy: -406.959
where: short stacking energy: -162.622
Base-Backbone interact. energy: -0.001
local terms energy: -141.872623
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -45.348
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: 9
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -491.769083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.769083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.577722 (E_RNA)
where:
Base-Base interactions energy: -367.578
where: short stacking energy: -133.370
Base-Backbone interact. energy: 0.066
local terms energy: -125.065961
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -20.161
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -36.184
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: 9, replica: 3
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -511.143306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.143306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.003578 (E_RNA)
where:
Base-Base interactions energy: -378.701
where: short stacking energy: -151.665
Base-Backbone interact. energy: -0.003
local terms energy: -133.299657
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -17.365
tors. eta vs tors. theta energy: -42.129
Dist. restrs. and SS energy: 0.860 (S_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: 85
Temperature: 1.350000
Total energy: -476.561404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.561404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.778813 (E_RNA)
where:
Base-Base interactions energy: -354.170
where: short stacking energy: -135.399
Base-Backbone interact. energy: -0.662
local terms energy: -122.946339
where:
bonds (distance) C4'-P energy: -18.347
bonds (distance) P-C4' energy: -26.775
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -11.229
tors. eta vs tors. theta energy: -35.326
Dist. restrs. and SS energy: 1.217 (S_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: 86
Temperature: 0.900000
Total energy: -585.409550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.409550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.647024 (E_RNA)
where:
Base-Base interactions energy: -415.709
where: short stacking energy: -164.042
Base-Backbone interact. energy: -0.002
local terms energy: -169.936212
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -50.384
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: 6
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -590.837775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.837775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.049695 (E_RNA)
where:
Base-Base interactions energy: -423.854
where: short stacking energy: -162.202
Base-Backbone interact. energy: -0.000
local terms energy: -167.365204
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -50.873
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -574.988659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.988659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.349750 (E_RNA)
where:
Base-Base interactions energy: -422.722
where: short stacking energy: -166.593
Base-Backbone interact. energy: -0.006
local terms energy: -152.621682
where:
bonds (distance) C4'-P energy: -26.672
bonds (distance) P-C4' energy: -22.640
flat angles C4'-P-C4' energy: -34.532
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -46.847
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: 7
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -564.902237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.902237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.145137 (E_RNA)
where:
Base-Base interactions energy: -410.638
where: short stacking energy: -164.931
Base-Backbone interact. energy: -0.044
local terms energy: -154.463744
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -50.136
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: 4
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -558.808546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.808546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.103144 (E_RNA)
where:
Base-Base interactions energy: -396.317
where: short stacking energy: -154.828
Base-Backbone interact. energy: -0.002
local terms energy: -162.784189
where:
bonds (distance) C4'-P energy: -26.454
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -47.924
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: 8
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -549.822244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.822244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.311010 (E_RNA)
where:
Base-Base interactions energy: -405.888
where: short stacking energy: -162.533
Base-Backbone interact. energy: -0.004
local terms energy: -144.418345
where:
bonds (distance) C4'-P energy: -22.989
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -44.952
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: 7, replica: 2
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -532.598110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.598110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.776150 (E_RNA)
where:
Base-Base interactions energy: -389.568
where: short stacking energy: -147.820
Base-Backbone interact. energy: -0.015
local terms energy: -143.193373
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -24.594
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -40.602
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -493.856062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.856062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.321489 (E_RNA)
where:
Base-Base interactions energy: -358.413
where: short stacking energy: -132.814
Base-Backbone interact. energy: -0.115
local terms energy: -135.793979
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -22.292
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -36.304
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: 9, replica: 3
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -514.981276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.981276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.222159 (E_RNA)
where:
Base-Base interactions energy: -384.183
where: short stacking energy: -150.157
Base-Backbone interact. energy: -0.071
local terms energy: -130.968355
where:
bonds (distance) C4'-P energy: -30.942
bonds (distance) P-C4' energy: -21.471
flat angles C4'-P-C4' energy: -25.976
flat angles P-C4'-P energy: -14.315
tors. eta vs tors. theta energy: -38.264
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: 10, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -480.605863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.605863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.332072 (E_RNA)
where:
Base-Base interactions energy: -353.110
where: short stacking energy: -124.366
Base-Backbone interact. energy: -0.355
local terms energy: -127.867065
where:
bonds (distance) C4'-P energy: -18.584
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -25.974
flat angles P-C4'-P energy: -20.339
tors. eta vs tors. theta energy: -35.034
Dist. restrs. and SS energy: 0.726 (S_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: 87
Temperature: 0.900000
Total energy: -586.460000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.460000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.700986 (E_RNA)
where:
Base-Base interactions energy: -423.103
where: short stacking energy: -170.520
Base-Backbone interact. energy: -0.001
local terms energy: -163.596888
where:
bonds (distance) C4'-P energy: -24.166
bonds (distance) P-C4' energy: -34.193
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -47.782
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: 2, replica: 10
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -584.045111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.045111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.192638 (E_RNA)
where:
Base-Base interactions energy: -426.693
where: short stacking energy: -170.292
Base-Backbone interact. energy: -0.032
local terms energy: -157.467064
where:
bonds (distance) C4'-P energy: -19.953
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -33.664
flat angles P-C4'-P energy: -24.472
tors. eta vs tors. theta energy: -50.050
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: 6
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -581.219665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.219665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.548270 (E_RNA)
where:
Base-Base interactions energy: -421.059
where: short stacking energy: -161.060
Base-Backbone interact. energy: -0.042
local terms energy: -160.447412
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -29.876
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -45.970
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: 4, replica: 7
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -556.213212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.213212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.471892 (E_RNA)
where:
Base-Base interactions energy: -408.450
where: short stacking energy: -158.430
Base-Backbone interact. energy: -1.160
local terms energy: -146.862656
where:
bonds (distance) C4'-P energy: -23.616
bonds (distance) P-C4' energy: -23.612
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -45.782
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: 4
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -560.697931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.697931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.881154 (E_RNA)
where:
Base-Base interactions energy: -407.975
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.002
local terms energy: -152.903759
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -48.167
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: 2
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -552.059908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.059908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.196626 (E_RNA)
where:
Base-Base interactions energy: -395.840
where: short stacking energy: -153.380
Base-Backbone interact. energy: -0.800
local terms energy: -155.556958
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -47.886
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: 87
Temperature: 1.200000
Total energy: -527.426507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.426507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.748638 (E_RNA)
where:
Base-Base interactions energy: -391.692
where: short stacking energy: -153.330
Base-Backbone interact. energy: -0.083
local terms energy: -135.974371
where:
bonds (distance) C4'-P energy: -19.299
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -42.176
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: 3
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -524.741017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.741017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.517793 (E_RNA)
where:
Base-Base interactions energy: -374.741
where: short stacking energy: -139.238
Base-Backbone interact. energy: -0.024
local terms energy: -150.752548
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -41.388
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: 9, replica: 9
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -505.817991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.817991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.500196 (E_RNA)
where:
Base-Base interactions energy: -373.202
where: short stacking energy: -148.880
Base-Backbone interact. energy: 0.129
local terms energy: -133.427336
where:
bonds (distance) C4'-P energy: -26.239
bonds (distance) P-C4' energy: -17.227
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -37.958
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: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -470.758159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.758159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.624361 (E_RNA)
where:
Base-Base interactions energy: -359.728
where: short stacking energy: -137.343
Base-Backbone interact. energy: -0.094
local terms energy: -111.802400
where:
bonds (distance) C4'-P energy: -8.959
bonds (distance) P-C4' energy: -20.417
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -35.409
Dist. restrs. and SS energy: 0.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -592.330478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.330478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.735209 (E_RNA)
where:
Base-Base interactions energy: -424.341
where: short stacking energy: -166.354
Base-Backbone interact. energy: -0.011
local terms energy: -168.383429
where:
bonds (distance) C4'-P energy: -26.848
bonds (distance) P-C4' energy: -35.431
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -26.556
tors. eta vs tors. theta energy: -48.144
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: 2, replica: 10
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -582.884333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.884333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.136703 (E_RNA)
where:
Base-Base interactions energy: -418.706
where: short stacking energy: -165.695
Base-Backbone interact. energy: -0.002
local terms energy: -164.429001
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -34.781
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -45.611
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: 6
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -578.960705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.960705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.239283 (E_RNA)
where:
Base-Base interactions energy: -415.713
where: short stacking energy: -161.700
Base-Backbone interact. energy: -0.123
local terms energy: -163.507385
where:
bonds (distance) C4'-P energy: -32.719
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -46.447
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -565.584463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.584463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.894394 (E_RNA)
where:
Base-Base interactions energy: -416.981
where: short stacking energy: -162.241
Base-Backbone interact. energy: -0.030
local terms energy: -148.883380
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -47.931
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: 4
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -560.304404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.304404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.431033 (E_RNA)
where:
Base-Base interactions energy: -401.819
where: short stacking energy: -160.051
Base-Backbone interact. energy: -0.041
local terms energy: -159.570609
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -32.973
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -27.265
tors. eta vs tors. theta energy: -45.403
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: 6, replica: 2
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -555.455818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.455818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.801102 (E_RNA)
where:
Base-Base interactions energy: -398.935
where: short stacking energy: -157.738
Base-Backbone interact. energy: -0.003
local terms energy: -156.863343
where:
bonds (distance) C4'-P energy: -29.084
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -44.096
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: 7, replica: 3
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -530.400850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.400850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.776753 (E_RNA)
where:
Base-Base interactions energy: -400.780
where: short stacking energy: -156.923
Base-Backbone interact. energy: -0.053
local terms energy: -129.943218
where:
bonds (distance) C4'-P energy: -17.902
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -46.726
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: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -520.679176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.679176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.960863 (E_RNA)
where:
Base-Base interactions energy: -389.221
where: short stacking energy: -150.878
Base-Backbone interact. energy: -0.028
local terms energy: -131.711771
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -14.775
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -45.517
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: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -480.485820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.485820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.452309 (E_RNA)
where:
Base-Base interactions energy: -352.057
where: short stacking energy: -129.780
Base-Backbone interact. energy: -0.262
local terms energy: -129.133131
where:
bonds (distance) C4'-P energy: -19.970
bonds (distance) P-C4' energy: -25.275
flat angles C4'-P-C4' energy: -29.792
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -32.692
Dist. restrs. and SS energy: 0.966 (S_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: 88
Temperature: 1.350000
Total energy: -484.976040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.976040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.442813 (E_RNA)
where:
Base-Base interactions energy: -354.203
where: short stacking energy: -131.940
Base-Backbone interact. energy: 0.596
local terms energy: -131.835368
where:
bonds (distance) C4'-P energy: -30.293
bonds (distance) P-C4' energy: -20.594
flat angles C4'-P-C4' energy: -26.868
flat angles P-C4'-P energy: -19.999
tors. eta vs tors. theta energy: -34.081
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: 1, replica: 1
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -589.856683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.856683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.116590 (E_RNA)
where:
Base-Base interactions energy: -425.297
where: short stacking energy: -169.414
Base-Backbone interact. energy: -0.001
local terms energy: -164.818679
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -29.272
tors. eta vs tors. theta energy: -50.678
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: 2, replica: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -586.457012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.457012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.594229 (E_RNA)
where:
Base-Base interactions energy: -430.730
where: short stacking energy: -173.078
Base-Backbone interact. energy: -0.001
local terms energy: -155.863033
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -49.615
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: 6
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -588.785268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.785268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.065632 (E_RNA)
where:
Base-Base interactions energy: -419.350
where: short stacking energy: -169.712
Base-Backbone interact. energy: -0.050
local terms energy: -170.657839
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -31.581
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -28.207
tors. eta vs tors. theta energy: -52.207
Dist. restrs. and SS energy: 0.280 (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: 7
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -560.833091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.833091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.955085 (E_RNA)
where:
Base-Base interactions energy: -410.447
where: short stacking energy: -157.083
Base-Backbone interact. energy: -0.110
local terms energy: -150.397738
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -46.086
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: 4
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -563.422791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.422791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.482534 (E_RNA)
where:
Base-Base interactions energy: -415.340
where: short stacking energy: -166.434
Base-Backbone interact. energy: -0.002
local terms energy: -148.140073
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -22.795
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -49.542
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: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -558.699899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.699899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.359495 (E_RNA)
where:
Base-Base interactions energy: -408.884
where: short stacking energy: -157.009
Base-Backbone interact. energy: -0.578
local terms energy: -149.897365
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -46.150
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -551.581256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.581256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.805418 (E_RNA)
where:
Base-Base interactions energy: -408.362
where: short stacking energy: -158.166
Base-Backbone interact. energy: -0.009
local terms energy: -143.434988
where:
bonds (distance) C4'-P energy: -18.184
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -21.738
tors. eta vs tors. theta energy: -45.018
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: 8, replica: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -515.747145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.082103 (E_RNA)
where:
Base-Base interactions energy: -387.705
where: short stacking energy: -151.283
Base-Backbone interact. energy: -0.266
local terms energy: -128.111359
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -23.411
flat angles C4'-P-C4' energy: -20.302
flat angles P-C4'-P energy: -13.567
tors. eta vs tors. theta energy: -45.242
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: 9, replica: 5
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -483.358672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.358672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.886412 (E_RNA)
where:
Base-Base interactions energy: -373.062
where: short stacking energy: -141.467
Base-Backbone interact. energy: -0.509
local terms energy: -110.315590
where:
bonds (distance) C4'-P energy: -9.424
bonds (distance) P-C4' energy: -18.313
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -36.049
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: 10, replica: 9
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -479.736519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.736519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.230074 (E_RNA)
where:
Base-Base interactions energy: -354.525
where: short stacking energy: -132.119
Base-Backbone interact. energy: 0.681
local terms energy: -126.385637
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -36.456
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: 1, replica: 10
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -588.022042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.022042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.369403 (E_RNA)
where:
Base-Base interactions energy: -425.473
where: short stacking energy: -165.154
Base-Backbone interact. energy: -0.389
local terms energy: -162.507259
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -36.009
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -589.123786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.123786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.191555 (E_RNA)
where:
Base-Base interactions energy: -425.550
where: short stacking energy: -167.657
Base-Backbone interact. energy: -0.043
local terms energy: -163.599216
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -48.732
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: 3, replica: 6
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -574.766789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.766789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.202270 (E_RNA)
where:
Base-Base interactions energy: -417.028
where: short stacking energy: -167.630
Base-Backbone interact. energy: -0.041
local terms energy: -158.287758
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -46.428
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -557.739073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.739073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.370464 (E_RNA)
where:
Base-Base interactions energy: -404.813
where: short stacking energy: -164.517
Base-Backbone interact. energy: -0.017
local terms energy: -153.540295
where:
bonds (distance) C4'-P energy: -30.239
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -42.780
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: 5, replica: 4
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -568.144558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.144558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.266707 (E_RNA)
where:
Base-Base interactions energy: -415.909
where: short stacking energy: -156.658
Base-Backbone interact. energy: -0.797
local terms energy: -151.561238
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -24.659
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -44.422
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: 3
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -551.131036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.131036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.435776 (E_RNA)
where:
Base-Base interactions energy: -406.178
where: short stacking energy: -157.081
Base-Backbone interact. energy: -0.084
local terms energy: -145.174195
where:
bonds (distance) C4'-P energy: -19.518
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -45.233
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: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -537.867005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.867005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.181753 (E_RNA)
where:
Base-Base interactions energy: -403.069
where: short stacking energy: -157.520
Base-Backbone interact. energy: -0.443
local terms energy: -134.669460
where:
bonds (distance) C4'-P energy: -13.697
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -46.834
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: 8
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -522.635250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.635250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.897470 (E_RNA)
where:
Base-Base interactions energy: -379.527
where: short stacking energy: -143.439
Base-Backbone interact. energy: -0.216
local terms energy: -143.154345
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -17.802
tors. eta vs tors. theta energy: -41.654
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: 9
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -483.463166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.463166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.579199 (E_RNA)
where:
Base-Base interactions energy: -347.669
where: short stacking energy: -131.109
Base-Backbone interact. energy: -0.424
local terms energy: -138.486020
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -37.313
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -472.676976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.676976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.808105 (E_RNA)
where:
Base-Base interactions energy: -339.823
where: short stacking energy: -126.739
Base-Backbone interact. energy: -0.082
local terms energy: -135.117725
where:
bonds (distance) C4'-P energy: -20.238
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -29.680
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -35.163
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -591.328195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.328195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.423927 (E_RNA)
where:
Base-Base interactions energy: -428.294
where: short stacking energy: -172.776
Base-Backbone interact. energy: -0.002
local terms energy: -163.127905
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -32.868
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -48.168
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -574.430438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.430438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.956020 (E_RNA)
where:
Base-Base interactions energy: -413.143
where: short stacking energy: -169.068
Base-Backbone interact. energy: -0.187
local terms energy: -161.625163
where:
bonds (distance) C4'-P energy: -25.836
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -27.155
tors. eta vs tors. theta energy: -46.162
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: 3, replica: 1
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -577.048728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.048728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.094806 (E_RNA)
where:
Base-Base interactions energy: -419.147
where: short stacking energy: -164.417
Base-Backbone interact. energy: -0.002
local terms energy: -157.945363
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -32.368
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -23.953
tors. eta vs tors. theta energy: -48.374
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -576.682567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.682567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.764752 (E_RNA)
where:
Base-Base interactions energy: -422.241
where: short stacking energy: -170.379
Base-Backbone interact. energy: -0.000
local terms energy: -154.523099
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -25.103
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -544.796769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.796769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.913314 (E_RNA)
where:
Base-Base interactions energy: -401.029
where: short stacking energy: -150.768
Base-Backbone interact. energy: -0.126
local terms energy: -144.150220
where:
bonds (distance) C4'-P energy: -19.616
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -46.022
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -558.548748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.548748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.612989 (E_RNA)
where:
Base-Base interactions energy: -404.004
where: short stacking energy: -161.678
Base-Backbone interact. energy: -0.001
local terms energy: -154.608288
where:
bonds (distance) C4'-P energy: -18.800
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -26.397
tors. eta vs tors. theta energy: -50.972
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: 7, replica: 3
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -548.705871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.705871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.840661 (E_RNA)
where:
Base-Base interactions energy: -403.511
where: short stacking energy: -161.586
Base-Backbone interact. energy: -0.112
local terms energy: -145.217793
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -45.607
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -484.730355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.730355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.773122 (E_RNA)
where:
Base-Base interactions energy: -357.999
where: short stacking energy: -128.605
Base-Backbone interact. energy: -0.153
local terms energy: -127.620859
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -26.591
flat angles C4'-P-C4' energy: -26.861
flat angles P-C4'-P energy: -14.988
tors. eta vs tors. theta energy: -34.449
Dist. restrs. and SS energy: 1.043 (S_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: -506.183876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.183876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.627016 (E_RNA)
where:
Base-Base interactions energy: -382.290
where: short stacking energy: -144.982
Base-Backbone interact. energy: -0.111
local terms energy: -124.225609
where:
bonds (distance) C4'-P energy: -19.026
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -22.814
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -41.338
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: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -472.451400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.451400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.111611 (E_RNA)
where:
Base-Base interactions energy: -348.550
where: short stacking energy: -119.979
Base-Backbone interact. energy: -0.332
local terms energy: -124.229383
where:
bonds (distance) C4'-P energy: -19.147
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -23.681
flat angles P-C4'-P energy: -18.456
tors. eta vs tors. theta energy: -31.847
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: 1, replica: 6
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -590.837342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.837342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.198700 (E_RNA)
where:
Base-Base interactions energy: -433.249
where: short stacking energy: -170.668
Base-Backbone interact. energy: -0.290
local terms energy: -157.659195
where:
bonds (distance) C4'-P energy: -18.004
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -35.059
flat angles P-C4'-P energy: -26.265
tors. eta vs tors. theta energy: -51.099
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: 2, replica: 10
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -585.078738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.259001 (E_RNA)
where:
Base-Base interactions energy: -425.106
where: short stacking energy: -168.475
Base-Backbone interact. energy: -0.001
local terms energy: -160.151276
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -48.117
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: 4
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -570.689631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.689631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.776173 (E_RNA)
where:
Base-Base interactions energy: -421.372
where: short stacking energy: -164.740
Base-Backbone interact. energy: -0.016
local terms energy: -149.909837
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -48.004
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -553.621481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.829546 (E_RNA)
where:
Base-Base interactions energy: -404.305
where: short stacking energy: -158.382
Base-Backbone interact. energy: -0.043
local terms energy: -149.482228
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -28.984
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -43.081
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: 2
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -562.679136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.679136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.909160 (E_RNA)
where:
Base-Base interactions energy: -412.510
where: short stacking energy: -164.796
Base-Backbone interact. energy: -0.003
local terms energy: -150.396909
where:
bonds (distance) C4'-P energy: -18.211
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -51.374
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: 6, replica: 7
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -545.489276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.489276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.557421 (E_RNA)
where:
Base-Base interactions energy: -399.394
where: short stacking energy: -158.093
Base-Backbone interact. energy: -0.008
local terms energy: -146.188523
where:
bonds (distance) C4'-P energy: -29.611
bonds (distance) P-C4' energy: -23.982
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -44.827
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -532.409448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.409448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.883837 (E_RNA)
where:
Base-Base interactions energy: -404.378
where: short stacking energy: -155.770
Base-Backbone interact. energy: -0.003
local terms energy: -128.502794
where:
bonds (distance) C4'-P energy: -23.533
bonds (distance) P-C4' energy: -21.344
flat angles C4'-P-C4' energy: -20.369
flat angles P-C4'-P energy: -17.819
tors. eta vs tors. theta energy: -45.438
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: 8, replica: 9
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -500.135488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.135488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.189056 (E_RNA)
where:
Base-Base interactions energy: -370.021
where: short stacking energy: -143.826
Base-Backbone interact. energy: 2.109
local terms energy: -132.276706
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -21.250
flat angles P-C4'-P energy: -19.015
tors. eta vs tors. theta energy: -36.070
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: 5
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -474.365897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.365897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.197977 (E_RNA)
where:
Base-Base interactions energy: -345.778
where: short stacking energy: -129.156
Base-Backbone interact. energy: 2.355
local terms energy: -131.774119
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -24.911
flat angles C4'-P-C4' energy: -32.715
flat angles P-C4'-P energy: -16.707
tors. eta vs tors. theta energy: -34.575
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: 10, replica: 8
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -487.517132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.517132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.287043 (E_RNA)
where:
Base-Base interactions energy: -362.874
where: short stacking energy: -139.552
Base-Backbone interact. energy: 0.082
local terms energy: -125.495149
where:
bonds (distance) C4'-P energy: -17.190
bonds (distance) P-C4' energy: -27.766
flat angles C4'-P-C4' energy: -25.378
flat angles P-C4'-P energy: -17.360
tors. eta vs tors. theta energy: -37.801
Dist. restrs. and SS energy: 0.770 (S_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: -593.190503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.190503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.438743 (E_RNA)
where:
Base-Base interactions energy: -428.363
where: short stacking energy: -169.702
Base-Backbone interact. energy: -0.003
local terms energy: -165.073218
where:
bonds (distance) C4'-P energy: -25.350
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -34.240
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -49.290
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: 4
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -573.840429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.840429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.015113 (E_RNA)
where:
Base-Base interactions energy: -423.603
where: short stacking energy: -164.878
Base-Backbone interact. energy: -0.001
local terms energy: -150.411210
where:
bonds (distance) C4'-P energy: -22.744
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -28.721
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -48.391
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: 3, replica: 10
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -572.973908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.973908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.042120 (E_RNA)
where:
Base-Base interactions energy: -422.093
where: short stacking energy: -167.333
Base-Backbone interact. energy: -0.338
local terms energy: -150.967853
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -30.483
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -45.366
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -562.767178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.767178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.106586 (E_RNA)
where:
Base-Base interactions energy: -404.668
where: short stacking energy: -155.978
Base-Backbone interact. energy: 1.593
local terms energy: -160.031771
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -34.402
flat angles P-C4'-P energy: -24.303
tors. eta vs tors. theta energy: -47.343
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: 2
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -559.032164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.032164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.480222 (E_RNA)
where:
Base-Base interactions energy: -406.322
where: short stacking energy: -157.785
Base-Backbone interact. energy: -0.094
local terms energy: -153.064321
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -47.680
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: 6, replica: 7
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -542.526762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.526762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.645754 (E_RNA)
where:
Base-Base interactions energy: -394.060
where: short stacking energy: -149.593
Base-Backbone interact. energy: -0.000
local terms energy: -148.585693
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -32.595
flat angles C4'-P-C4' energy: -24.982
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -533.163863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.163863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.325457 (E_RNA)
where:
Base-Base interactions energy: -393.046
where: short stacking energy: -151.608
Base-Backbone interact. energy: -0.051
local terms energy: -140.228306
where:
bonds (distance) C4'-P energy: -19.250
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -44.534
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: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -481.595994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.595994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.202279 (E_RNA)
where:
Base-Base interactions energy: -353.453
where: short stacking energy: -129.127
Base-Backbone interact. energy: 0.857
local terms energy: -129.605924
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -15.728
tors. eta vs tors. theta energy: -35.257
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: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -477.242551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.242551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.790869 (E_RNA)
where:
Base-Base interactions energy: -356.100
where: short stacking energy: -132.137
Base-Backbone interact. energy: 0.256
local terms energy: -121.946560
where:
bonds (distance) C4'-P energy: -21.796
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -15.991
tors. eta vs tors. theta energy: -31.166
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: 93
Temperature: 1.350000
Total energy: -503.713593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.713593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.225516 (E_RNA)
where:
Base-Base interactions energy: -370.764
where: short stacking energy: -144.549
Base-Backbone interact. energy: -0.130
local terms energy: -133.414702
where:
bonds (distance) C4'-P energy: -21.066
bonds (distance) P-C4' energy: -20.363
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -19.335
tors. eta vs tors. theta energy: -44.367
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -586.571913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.571913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.662952 (E_RNA)
where:
Base-Base interactions energy: -423.430
where: short stacking energy: -170.220
Base-Backbone interact. energy: -0.001
local terms energy: -163.232404
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -32.532
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -48.351
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: 94
Temperature: 0.950000
Total energy: -577.300044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.300044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.516410 (E_RNA)
where:
Base-Base interactions energy: -421.459
where: short stacking energy: -166.181
Base-Backbone interact. energy: -0.001
local terms energy: -156.552252
where:
bonds (distance) C4'-P energy: -21.116
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -49.793
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -585.191427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.191427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.415831 (E_RNA)
where:
Base-Base interactions energy: -421.523
where: short stacking energy: -167.219
Base-Backbone interact. energy: -0.043
local terms energy: -163.849119
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -33.568
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -50.366
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: 4, replica: 1
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -562.585600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.585600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.810419 (E_RNA)
where:
Base-Base interactions energy: -416.499
where: short stacking energy: -161.696
Base-Backbone interact. energy: 0.760
local terms energy: -147.070936
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -45.234
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: 7
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -552.168911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.168911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.392516 (E_RNA)
where:
Base-Base interactions energy: -407.605
where: short stacking energy: -163.263
Base-Backbone interact. energy: -0.050
local terms energy: -144.737611
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -22.090
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -44.310
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: 94
Temperature: 1.150000
Total energy: -549.005783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.005783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.266664 (E_RNA)
where:
Base-Base interactions energy: -405.577
where: short stacking energy: -158.875
Base-Backbone interact. energy: -0.022
local terms energy: -143.667672
where:
bonds (distance) C4'-P energy: -17.982
bonds (distance) P-C4' energy: -33.578
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -18.599
tors. eta vs tors. theta energy: -47.477
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: 94
Temperature: 1.200000
Total energy: -543.791371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.791371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.889570 (E_RNA)
where:
Base-Base interactions energy: -404.501
where: short stacking energy: -151.988
Base-Backbone interact. energy: -0.157
local terms energy: -139.232107
where:
bonds (distance) C4'-P energy: -22.159
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -43.065
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: 5
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -486.740619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.740619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.992179 (E_RNA)
where:
Base-Base interactions energy: -358.701
where: short stacking energy: -141.759
Base-Backbone interact. energy: 2.648
local terms energy: -131.938918
where:
bonds (distance) C4'-P energy: -18.133
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -19.830
tors. eta vs tors. theta energy: -38.770
Dist. restrs. and SS energy: 1.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -510.391335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.391335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.610297 (E_RNA)
where:
Base-Base interactions energy: -389.765
where: short stacking energy: -153.494
Base-Backbone interact. energy: -0.010
local terms energy: -120.835446
where:
bonds (distance) C4'-P energy: -18.555
bonds (distance) P-C4' energy: -22.297
flat angles C4'-P-C4' energy: -23.466
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -43.275
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: 9
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -481.400824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.740096 (E_RNA)
where:
Base-Base interactions energy: -369.902
where: short stacking energy: -142.375
Base-Backbone interact. energy: 5.798
local terms energy: -117.636271
where:
bonds (distance) C4'-P energy: -13.473
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -17.985
tors. eta vs tors. theta energy: -33.225
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: 1, replica: 6
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -586.406494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.406494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.886711 (E_RNA)
where:
Base-Base interactions energy: -424.279
where: short stacking energy: -168.273
Base-Backbone interact. energy: -0.003
local terms energy: -162.604291
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -26.694
tors. eta vs tors. theta energy: -46.506
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: 2, replica: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -589.062717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.062717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.346309 (E_RNA)
where:
Base-Base interactions energy: -428.087
where: short stacking energy: -174.140
Base-Backbone interact. energy: -0.050
local terms energy: -161.209642
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -49.139
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: 4
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -565.209970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.209970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.243868 (E_RNA)
where:
Base-Base interactions energy: -414.138
where: short stacking energy: -162.108
Base-Backbone interact. energy: -0.158
local terms energy: -151.947951
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -22.506
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -47.709
Dist. restrs. and SS energy: 1.034 (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: 1
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -563.773419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.773419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.148221 (E_RNA)
where:
Base-Base interactions energy: -408.046
where: short stacking energy: -156.338
Base-Backbone interact. energy: -0.594
local terms energy: -155.507865
where:
bonds (distance) C4'-P energy: -22.709
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -46.682
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: 5, replica: 7
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -550.998917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.998917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.639225 (E_RNA)
where:
Base-Base interactions energy: -406.389
where: short stacking energy: -164.846
Base-Backbone interact. energy: -0.041
local terms energy: -145.209270
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -32.275
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -45.700
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: 6, replica: 3
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -548.061818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.061818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.277632 (E_RNA)
where:
Base-Base interactions energy: -404.499
where: short stacking energy: -152.909
Base-Backbone interact. energy: -0.105
local terms energy: -143.673903
where:
bonds (distance) C4'-P energy: -25.925
bonds (distance) P-C4' energy: -23.397
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -43.403
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: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -534.500594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.500594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.529718 (E_RNA)
where:
Base-Base interactions energy: -391.705
where: short stacking energy: -149.014
Base-Backbone interact. energy: -0.009
local terms energy: -142.815620
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -43.914
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -523.050297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.050297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.250824 (E_RNA)
where:
Base-Base interactions energy: -395.616
where: short stacking energy: -155.266
Base-Backbone interact. energy: -0.044
local terms energy: -127.590308
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -15.697
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -17.030
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -451.217379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.217379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.133540 (E_RNA)
where:
Base-Base interactions energy: -327.059
where: short stacking energy: -122.348
Base-Backbone interact. energy: -0.368
local terms energy: -127.706994
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -13.752
tors. eta vs tors. theta energy: -33.250
Dist. restrs. and SS energy: 3.916 (S_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: 95
Temperature: 1.350000
Total energy: -462.007420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.007420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.684777 (E_RNA)
where:
Base-Base interactions energy: -335.126
where: short stacking energy: -120.369
Base-Backbone interact. energy: -0.097
local terms energy: -129.462370
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -35.132
Dist. restrs. and SS energy: 2.677 (S_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: -590.107265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.107265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.204005 (E_RNA)
where:
Base-Base interactions energy: -425.190
where: short stacking energy: -168.789
Base-Backbone interact. energy: -0.062
local terms energy: -164.951727
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -37.510
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -50.837
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: 10
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -577.806840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.806840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.255321 (E_RNA)
where:
Base-Base interactions energy: -421.757
where: short stacking energy: -160.758
Base-Backbone interact. energy: -0.000
local terms energy: -157.113496
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -44.807
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -568.222769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.222769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.341743 (E_RNA)
where:
Base-Base interactions energy: -421.083
where: short stacking energy: -162.773
Base-Backbone interact. energy: -0.214
local terms energy: -148.047997
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -571.469376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.469376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.663357 (E_RNA)
where:
Base-Base interactions energy: -410.719
where: short stacking energy: -158.059
Base-Backbone interact. energy: -0.000
local terms energy: -160.985280
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -31.909
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -46.137
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -562.494525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.494525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.545977 (E_RNA)
where:
Base-Base interactions energy: -403.808
where: short stacking energy: -157.662
Base-Backbone interact. energy: -0.097
local terms energy: -158.640554
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -49.057
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -543.680680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.680680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.791601 (E_RNA)
where:
Base-Base interactions energy: -399.833
where: short stacking energy: -157.599
Base-Backbone interact. energy: -0.024
local terms energy: -143.935508
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -24.463
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -16.137
tors. eta vs tors. theta energy: -46.296
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -538.887751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.887751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.178347 (E_RNA)
where:
Base-Base interactions energy: -388.946
where: short stacking energy: -152.010
Base-Backbone interact. energy: -0.247
local terms energy: -149.985712
where:
bonds (distance) C4'-P energy: -25.810
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -43.094
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: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -513.079263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.079263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.895606 (E_RNA)
where:
Base-Base interactions energy: -380.955
where: short stacking energy: -146.568
Base-Backbone interact. energy: -0.050
local terms energy: -132.890457
where:
bonds (distance) C4'-P energy: -20.084
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -38.578
Dist. restrs. and SS energy: 0.816 (S_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: 96
Temperature: 1.300000
Total energy: -470.225768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.225768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.658325 (E_RNA)
where:
Base-Base interactions energy: -354.704
where: short stacking energy: -130.979
Base-Backbone interact. energy: -0.575
local terms energy: -115.378947
where:
bonds (distance) C4'-P energy: -17.291
bonds (distance) P-C4' energy: -16.705
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -15.353
tors. eta vs tors. theta energy: -37.644
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: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -450.379132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.379132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.821341 (E_RNA)
where:
Base-Base interactions energy: -344.434
where: short stacking energy: -121.762
Base-Backbone interact. energy: 4.130
local terms energy: -111.516826
where:
bonds (distance) C4'-P energy: -23.126
bonds (distance) P-C4' energy: -18.470
flat angles C4'-P-C4' energy: -20.714
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -30.227
Dist. restrs. and SS energy: 1.442 (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: 6
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -585.493958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.493958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.620522 (E_RNA)
where:
Base-Base interactions energy: -426.676
where: short stacking energy: -166.515
Base-Backbone interact. energy: -0.000
local terms energy: -159.116490
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -584.045793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.045793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.237197 (E_RNA)
where:
Base-Base interactions energy: -420.291
where: short stacking energy: -167.171
Base-Backbone interact. energy: -0.023
local terms energy: -163.922835
where:
bonds (distance) C4'-P energy: -28.061
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -47.764
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: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -577.227345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.227345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.622728 (E_RNA)
where:
Base-Base interactions energy: -423.565
where: short stacking energy: -169.032
Base-Backbone interact. energy: -0.075
local terms energy: -153.983267
where:
bonds (distance) C4'-P energy: -28.156
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -48.899
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: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -564.611230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.611230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.928899 (E_RNA)
where:
Base-Base interactions energy: -412.269
where: short stacking energy: -162.020
Base-Backbone interact. energy: -0.043
local terms energy: -152.616386
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -45.377
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: 5, replica: 3
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -559.639461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.639461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.795610 (E_RNA)
where:
Base-Base interactions energy: -414.405
where: short stacking energy: -162.378
Base-Backbone interact. energy: -0.023
local terms energy: -145.368313
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -560.803468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.803468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.323356 (E_RNA)
where:
Base-Base interactions energy: -409.364
where: short stacking energy: -161.731
Base-Backbone interact. energy: -0.163
local terms energy: -151.796369
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -24.055
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -48.418
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: 7, replica: 7
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -533.260178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.260178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.557701 (E_RNA)
where:
Base-Base interactions energy: -386.168
where: short stacking energy: -152.807
Base-Backbone interact. energy: 0.220
local terms energy: -147.609160
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -30.590
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -48.831
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: 8
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -518.764585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.764585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.003694 (E_RNA)
where:
Base-Base interactions energy: -372.263
where: short stacking energy: -135.614
Base-Backbone interact. energy: -0.049
local terms energy: -146.691521
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -29.551
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -40.792
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: 9, replica: 9
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -475.400572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.166707 (E_RNA)
where:
Base-Base interactions energy: -348.080
where: short stacking energy: -128.023
Base-Backbone interact. energy: -0.918
local terms energy: -127.168546
where:
bonds (distance) C4'-P energy: -19.374
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -30.277
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: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -435.285634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.285634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.356777 (E_RNA)
where:
Base-Base interactions energy: -315.685
where: short stacking energy: -119.536
Base-Backbone interact. energy: -0.156
local terms energy: -123.516023
where:
bonds (distance) C4'-P energy: -17.412
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -36.804
Dist. restrs. and SS energy: 4.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -579.514111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.706353 (E_RNA)
where:
Base-Base interactions energy: -416.824
where: short stacking energy: -164.546
Base-Backbone interact. energy: -0.045
local terms energy: -162.837776
where:
bonds (distance) C4'-P energy: -31.697
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -47.069
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: 2, replica: 6
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -587.000412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.000412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.294582 (E_RNA)
where:
Base-Base interactions energy: -424.829
where: short stacking energy: -166.566
Base-Backbone interact. energy: -0.005
local terms energy: -162.460835
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -35.007
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -49.915
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: 1
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -580.227994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.227994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.742713 (E_RNA)
where:
Base-Base interactions energy: -421.207
where: short stacking energy: -169.699
Base-Backbone interact. energy: -0.001
local terms energy: -159.535640
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -31.537
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -49.642
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: 4, replica: 10
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -559.385275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.385275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.665708 (E_RNA)
where:
Base-Base interactions energy: -408.668
where: short stacking energy: -156.957
Base-Backbone interact. energy: -0.196
local terms energy: -150.801997
where:
bonds (distance) C4'-P energy: -21.753
bonds (distance) P-C4' energy: -27.106
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -45.021
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: 5, replica: 2
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -567.449493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.449493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.539371 (E_RNA)
where:
Base-Base interactions energy: -411.261
where: short stacking energy: -159.413
Base-Backbone interact. energy: -0.005
local terms energy: -156.273078
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -47.597
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: 6, replica: 3
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -539.551619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.551619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.743890 (E_RNA)
where:
Base-Base interactions energy: -411.973
where: short stacking energy: -155.475
Base-Backbone interact. energy: -0.731
local terms energy: -129.106253
where:
bonds (distance) C4'-P energy: -18.330
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -25.813
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -42.287
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -523.144382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.144382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.524919 (E_RNA)
where:
Base-Base interactions energy: -381.339
where: short stacking energy: -143.945
Base-Backbone interact. energy: 0.735
local terms energy: -142.920929
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -42.863
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: 7
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -525.475092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.475092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.097030 (E_RNA)
where:
Base-Base interactions energy: -392.464
where: short stacking energy: -152.074
Base-Backbone interact. energy: -0.003
local terms energy: -133.629505
where:
bonds (distance) C4'-P energy: -18.682
bonds (distance) P-C4' energy: -18.199
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -45.151
Dist. restrs. and SS energy: 0.622 (S_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: 98
Temperature: 1.300000
Total energy: -447.177043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.177043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.302108 (E_RNA)
where:
Base-Base interactions energy: -344.214
where: short stacking energy: -125.925
Base-Backbone interact. energy: 1.624
local terms energy: -105.712958
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -22.818
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -29.910
Dist. restrs. and SS energy: 1.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -445.645863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.645863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.820590 (E_RNA)
where:
Base-Base interactions energy: -322.110
where: short stacking energy: -109.218
Base-Backbone interact. energy: -0.268
local terms energy: -124.442499
where:
bonds (distance) C4'-P energy: -17.934
bonds (distance) P-C4' energy: -21.456
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -22.174
tors. eta vs tors. theta energy: -33.845
Dist. restrs. and SS energy: 1.175 (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: 4
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -588.184539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.184539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.318717 (E_RNA)
where:
Base-Base interactions energy: -424.847
where: short stacking energy: -165.595
Base-Backbone interact. energy: -0.009
local terms energy: -163.462497
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -24.260
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -27.806
tors. eta vs tors. theta energy: -47.870
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: 1
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -585.299466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.299466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.493594 (E_RNA)
where:
Base-Base interactions energy: -427.804
where: short stacking energy: -168.256
Base-Backbone interact. energy: -0.001
local terms energy: -157.687818
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -47.638
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: 3, replica: 6
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -571.768425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.768425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.776491 (E_RNA)
where:
Base-Base interactions energy: -411.880
where: short stacking energy: -167.024
Base-Backbone interact. energy: -0.000
local terms energy: -159.896375
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -46.534
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -557.070173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.070173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.396045 (E_RNA)
where:
Base-Base interactions energy: -411.222
where: short stacking energy: -163.828
Base-Backbone interact. energy: -0.001
local terms energy: -146.172671
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -28.491
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -47.660
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: 10
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -545.416384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.416384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.614817 (E_RNA)
where:
Base-Base interactions energy: -396.304
where: short stacking energy: -146.672
Base-Backbone interact. energy: -0.014
local terms energy: -149.296770
where:
bonds (distance) C4'-P energy: -25.626
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -45.261
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: 6, replica: 3
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -551.777501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.777501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.255731 (E_RNA)
where:
Base-Base interactions energy: -408.495
where: short stacking energy: -161.569
Base-Backbone interact. energy: -0.006
local terms energy: -143.754523
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -22.938
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -47.968
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: 7, replica: 8
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -539.455490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.455490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.767736 (E_RNA)
where:
Base-Base interactions energy: -407.040
where: short stacking energy: -155.302
Base-Backbone interact. energy: -0.017
local terms energy: -132.710624
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -15.586
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -41.924
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: 8, replica: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -528.839603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.839603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.457506 (E_RNA)
where:
Base-Base interactions energy: -385.022
where: short stacking energy: -147.764
Base-Backbone interact. energy: -0.293
local terms energy: -145.143102
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -43.557
Dist. restrs. and SS energy: 1.618 (S_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: 99
Temperature: 1.300000
Total energy: -439.908601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.908601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.733950 (E_RNA)
where:
Base-Base interactions energy: -323.900
where: short stacking energy: -110.152
Base-Backbone interact. energy: -0.184
local terms energy: -120.649744
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -26.231
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -32.012
Dist. restrs. and SS energy: 4.825 (S_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: 99
Temperature: 1.350000
Total energy: -466.355462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.355462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.906018 (E_RNA)
where:
Base-Base interactions energy: -358.360
where: short stacking energy: -127.951
Base-Backbone interact. energy: 1.988
local terms energy: -110.533760
where:
bonds (distance) C4'-P energy: -18.994
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -19.424
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -31.204
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -593.575787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.575787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.793651 (E_RNA)
where:
Base-Base interactions energy: -427.690
where: short stacking energy: -165.464
Base-Backbone interact. energy: -0.001
local terms energy: -166.102151
where:
bonds (distance) C4'-P energy: -33.165
bonds (distance) P-C4' energy: -29.657
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -49.268
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: 4
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -578.818040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.818040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.976778 (E_RNA)
where:
Base-Base interactions energy: -423.234
where: short stacking energy: -162.039
Base-Backbone interact. energy: -0.004
local terms energy: -155.739030
where:
bonds (distance) C4'-P energy: -23.377
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -46.963
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: 3, replica: 6
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -578.481841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.481841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.590519 (E_RNA)
where:
Base-Base interactions energy: -420.469
where: short stacking energy: -174.186
Base-Backbone interact. energy: -0.280
local terms energy: -157.841969
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -25.256
tors. eta vs tors. theta energy: -51.841
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: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -558.298449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.298449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.398422 (E_RNA)
where:
Base-Base interactions energy: -411.498
where: short stacking energy: -159.874
Base-Backbone interact. energy: -0.002
local terms energy: -146.897951
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -24.014
flat angles C4'-P-C4' energy: -31.429
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -44.216
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: 3
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -560.328108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.328108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.596322 (E_RNA)
where:
Base-Base interactions energy: -404.786
where: short stacking energy: -154.554
Base-Backbone interact. energy: -0.126
local terms energy: -155.684934
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -29.871
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -45.214
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: 10
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -547.690885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.690885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.082187 (E_RNA)
where:
Base-Base interactions energy: -400.293
where: short stacking energy: -150.534
Base-Backbone interact. energy: -0.003
local terms energy: -147.785630
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -28.841
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -42.013
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: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -555.104227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.104227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.384068 (E_RNA)
where:
Base-Base interactions energy: -415.587
where: short stacking energy: -159.486
Base-Backbone interact. energy: -0.290
local terms energy: -139.507791
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -17.960
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -43.380
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: 8
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -548.956406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.956406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.210392 (E_RNA)
where:
Base-Base interactions energy: -394.988
where: short stacking energy: -161.015
Base-Backbone interact. energy: -0.010
local terms energy: -154.211616
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -29.566
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -50.610
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: 9, replica: 9
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -458.441300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.441300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.321660 (E_RNA)
where:
Base-Base interactions energy: -335.646
where: short stacking energy: -118.193
Base-Backbone interact. energy: 1.860
local terms energy: -125.536066
where:
bonds (distance) C4'-P energy: -19.990
bonds (distance) P-C4' energy: -27.852
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -18.219
tors. eta vs tors. theta energy: -29.771
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: 10, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -404.181696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.181696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.113521 (E_RNA)
where:
Base-Base interactions energy: -303.251
where: short stacking energy: -112.613
Base-Backbone interact. energy: -0.440
local terms energy: -106.422511
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -12.641
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -27.827
Dist. restrs. and SS energy: 5.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -582.877606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.877606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.111927 (E_RNA)
where:
Base-Base interactions energy: -413.514
where: short stacking energy: -166.858
Base-Backbone interact. energy: -0.000
local terms energy: -170.019978
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -35.756
flat angles P-C4'-P energy: -26.067
tors. eta vs tors. theta energy: -48.729
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -576.405418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.405418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.612560 (E_RNA)
where:
Base-Base interactions energy: -413.212
where: short stacking energy: -157.498
Base-Backbone interact. energy: -0.105
local terms energy: -163.295376
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -31.342
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -46.938
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: 3, replica: 4
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -591.561043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.561043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.805007 (E_RNA)
where:
Base-Base interactions energy: -427.146
where: short stacking energy: -175.557
Base-Backbone interact. energy: -0.013
local terms energy: -164.646731
where:
bonds (distance) C4'-P energy: -24.804
bonds (distance) P-C4' energy: -31.810
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -51.383
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: 3
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -555.142975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.142975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.301185 (E_RNA)
where:
Base-Base interactions energy: -408.013
where: short stacking energy: -164.966
Base-Backbone interact. energy: -0.057
local terms energy: -147.231550
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -48.039
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: 2
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -548.003022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.003022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.281190 (E_RNA)
where:
Base-Base interactions energy: -399.719
where: short stacking energy: -148.704
Base-Backbone interact. energy: -0.007
local terms energy: -148.554717
where:
bonds (distance) C4'-P energy: -23.819
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -42.622
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: 10
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -561.452915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.452915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.928948 (E_RNA)
where:
Base-Base interactions energy: -407.351
where: short stacking energy: -160.140
Base-Backbone interact. energy: -0.122
local terms energy: -154.455985
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -47.560
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: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -541.977218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.977218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.220519 (E_RNA)
where:
Base-Base interactions energy: -398.393
where: short stacking energy: -149.862
Base-Backbone interact. energy: -0.004
local terms energy: -143.823868
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -43.049
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -532.320987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.320987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.648108 (E_RNA)
where:
Base-Base interactions energy: -406.945
where: short stacking energy: -156.983
Base-Backbone interact. energy: -0.103
local terms energy: -125.600402
where:
bonds (distance) C4'-P energy: -12.435
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -43.045
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: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -472.030021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.030021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.514698 (E_RNA)
where:
Base-Base interactions energy: -355.671
where: short stacking energy: -135.936
Base-Backbone interact. energy: 0.645
local terms energy: -117.488746
where:
bonds (distance) C4'-P energy: -15.971
bonds (distance) P-C4' energy: -18.647
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -33.906
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: 10, replica: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -449.998205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.612504 (E_RNA)
where:
Base-Base interactions energy: -333.168
where: short stacking energy: -109.578
Base-Backbone interact. energy: -0.129
local terms energy: -117.315260
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -26.423
flat angles C4'-P-C4' energy: -24.511
flat angles P-C4'-P energy: -12.281
tors. eta vs tors. theta energy: -32.285
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: 1, replica: 6
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -589.773407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.773407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.873166 (E_RNA)
where:
Base-Base interactions energy: -419.556
where: short stacking energy: -173.277
Base-Backbone interact. energy: -0.012
local terms energy: -172.355856
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -27.808
tors. eta vs tors. theta energy: -51.455
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -581.753572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.753572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.434145 (E_RNA)
where:
Base-Base interactions energy: -421.297
where: short stacking energy: -170.514
Base-Backbone interact. energy: -0.002
local terms energy: -161.135019
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -25.355
flat angles C4'-P-C4' energy: -37.232
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -47.339
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: 3, replica: 4
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -568.761228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.761228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.883028 (E_RNA)
where:
Base-Base interactions energy: -421.753
where: short stacking energy: -161.632
Base-Backbone interact. energy: -0.017
local terms energy: -147.112871
where:
bonds (distance) C4'-P energy: -15.073
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -32.732
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -43.435
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -551.913166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.913166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.092823 (E_RNA)
where:
Base-Base interactions energy: -411.735
where: short stacking energy: -164.719
Base-Backbone interact. energy: -0.001
local terms energy: -140.634892
where:
bonds (distance) C4'-P energy: -21.619
bonds (distance) P-C4' energy: -19.638
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -551.376875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.376875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.909105 (E_RNA)
where:
Base-Base interactions energy: -408.588
where: short stacking energy: -162.969
Base-Backbone interact. energy: -0.310
local terms energy: -143.011399
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -44.123
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: 6, replica: 2
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -557.208351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.208351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.415096 (E_RNA)
where:
Base-Base interactions energy: -401.489
where: short stacking energy: -152.004
Base-Backbone interact. energy: -0.002
local terms energy: -155.924092
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -27.400
flat angles P-C4'-P energy: -26.672
tors. eta vs tors. theta energy: -46.001
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: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -547.074419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.074419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.226031 (E_RNA)
where:
Base-Base interactions energy: -396.784
where: short stacking energy: -157.286
Base-Backbone interact. energy: -0.360
local terms energy: -150.081931
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -45.983
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: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -524.914656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.914656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.225403 (E_RNA)
where:
Base-Base interactions energy: -394.978
where: short stacking energy: -147.715
Base-Backbone interact. energy: -0.597
local terms energy: -129.650504
where:
bonds (distance) C4'-P energy: -11.497
bonds (distance) P-C4' energy: -23.184
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -42.895
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: 9, replica: 5
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -475.292351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.292351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.870583 (E_RNA)
where:
Base-Base interactions energy: -341.993
where: short stacking energy: -128.770
Base-Backbone interact. energy: -0.508
local terms energy: -133.369342
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -34.655
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: 10, replica: 9
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -447.737493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.737493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.152650 (E_RNA)
where:
Base-Base interactions energy: -336.815
where: short stacking energy: -122.298
Base-Backbone interact. energy: 0.453
local terms energy: -114.790733
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -18.225
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -32.596
Dist. restrs. and SS energy: 3.415 (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: 6
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -595.230350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.632001 (E_RNA)
where:
Base-Base interactions energy: -419.446
where: short stacking energy: -164.452
Base-Backbone interact. energy: -0.638
local terms energy: -175.887924
where:
bonds (distance) C4'-P energy: -32.511
bonds (distance) P-C4' energy: -32.776
flat angles C4'-P-C4' energy: -33.173
flat angles P-C4'-P energy: -27.198
tors. eta vs tors. theta energy: -50.230
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -580.624305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.624305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.693530 (E_RNA)
where:
Base-Base interactions energy: -423.386
where: short stacking energy: -166.931
Base-Backbone interact. energy: -0.162
local terms energy: -157.395912
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -47.416
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -569.954629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.954629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.310323 (E_RNA)
where:
Base-Base interactions energy: -418.062
where: short stacking energy: -168.792
Base-Backbone interact. energy: -0.649
local terms energy: -151.757406
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -24.159
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -51.162
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -571.438533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.438533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.620559 (E_RNA)
where:
Base-Base interactions energy: -413.494
where: short stacking energy: -161.935
Base-Backbone interact. energy: -0.771
local terms energy: -157.355000
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -27.156
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -26.018
tors. eta vs tors. theta energy: -46.512
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -552.801689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.801689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.996154 (E_RNA)
where:
Base-Base interactions energy: -402.773
where: short stacking energy: -155.624
Base-Backbone interact. energy: -0.158
local terms energy: -150.065905
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -45.880
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: 7
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -547.908750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.908750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.535012 (E_RNA)
where:
Base-Base interactions energy: -395.206
where: short stacking energy: -153.704
Base-Backbone interact. energy: -0.737
local terms energy: -152.592106
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -46.298
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: 7, replica: 2
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -553.487596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.487596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.879409 (E_RNA)
where:
Base-Base interactions energy: -409.595
where: short stacking energy: -165.345
Base-Backbone interact. energy: -0.004
local terms energy: -144.280937
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -22.921
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -45.911
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: 8, replica: 8
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -536.017687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.017687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.662959 (E_RNA)
where:
Base-Base interactions energy: -384.557
where: short stacking energy: -147.565
Base-Backbone interact. energy: -0.028
local terms energy: -152.078389
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 0.645 (S_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: 103
Temperature: 1.300000
Total energy: -453.587148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.587148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.928571 (E_RNA)
where:
Base-Base interactions energy: -338.567
where: short stacking energy: -127.508
Base-Backbone interact. energy: -0.045
local terms energy: -118.316570
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -23.562
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -32.051
Dist. restrs. and SS energy: 3.341 (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: 9
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -460.235277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.235277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.977589 (E_RNA)
where:
Base-Base interactions energy: -348.380
where: short stacking energy: -130.012
Base-Backbone interact. energy: 0.073
local terms energy: -112.670171
where:
bonds (distance) C4'-P energy: -17.322
bonds (distance) P-C4' energy: -19.833
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: -34.238
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: 1, replica: 6
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -589.895611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.895611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.080413 (E_RNA)
where:
Base-Base interactions energy: -432.508
where: short stacking energy: -172.588
Base-Backbone interact. energy: -0.000
local terms energy: -158.101858
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -583.557159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.557159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.055777 (E_RNA)
where:
Base-Base interactions energy: -416.593
where: short stacking energy: -167.734
Base-Backbone interact. energy: -0.041
local terms energy: -167.421761
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -26.467
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.499 (S_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: 104
Temperature: 1.000000
Total energy: -578.258083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.258083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.394983 (E_RNA)
where:
Base-Base interactions energy: -423.978
where: short stacking energy: -164.611
Base-Backbone interact. energy: -0.190
local terms energy: -154.991223
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -32.118
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -17.965
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -568.046887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.046887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.221770 (E_RNA)
where:
Base-Base interactions energy: -405.374
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.524
local terms energy: -162.331167
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -50.117
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -558.050084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.050084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.210896 (E_RNA)
where:
Base-Base interactions energy: -404.355
where: short stacking energy: -158.189
Base-Backbone interact. energy: -0.003
local terms energy: -153.853565
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -43.709
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -549.714429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.714429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.617346 (E_RNA)
where:
Base-Base interactions energy: -388.929
where: short stacking energy: -152.067
Base-Backbone interact. energy: -0.069
local terms energy: -161.619936
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -34.952
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -44.213
Dist. restrs. and SS energy: 0.903 (S_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: -534.525926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.525926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.714131 (E_RNA)
where:
Base-Base interactions energy: -402.099
where: short stacking energy: -156.191
Base-Backbone interact. energy: -0.289
local terms energy: -132.326234
where:
bonds (distance) C4'-P energy: -6.371
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -28.955
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -45.446
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: 8, replica: 8
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -549.061608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.061608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.428135 (E_RNA)
where:
Base-Base interactions energy: -399.447
where: short stacking energy: -154.129
Base-Backbone interact. energy: -0.613
local terms energy: -149.367879
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -24.041
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -49.302
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: 5
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -441.951657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.951657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.742698 (E_RNA)
where:
Base-Base interactions energy: -318.222
where: short stacking energy: -118.653
Base-Backbone interact. energy: -0.438
local terms energy: -125.082910
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -21.235
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -17.152
tors. eta vs tors. theta energy: -35.058
Dist. restrs. and SS energy: 1.791 (S_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: 104
Temperature: 1.350000
Total energy: -472.053692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.053692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.357307 (E_RNA)
where:
Base-Base interactions energy: -347.798
where: short stacking energy: -126.093
Base-Backbone interact. energy: 0.845
local terms energy: -125.836217
where:
bonds (distance) C4'-P energy: -19.495
bonds (distance) P-C4' energy: -30.147
flat angles C4'-P-C4' energy: -25.107
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -32.263
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -594.886043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.886043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.054378 (E_RNA)
where:
Base-Base interactions energy: -425.097
where: short stacking energy: -166.063
Base-Backbone interact. energy: -0.004
local terms energy: -169.953320
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -35.062
flat angles P-C4'-P energy: -29.498
tors. eta vs tors. theta energy: -50.633
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: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -586.320314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.320314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.344620 (E_RNA)
where:
Base-Base interactions energy: -427.712
where: short stacking energy: -165.564
Base-Backbone interact. energy: -0.317
local terms energy: -158.315623
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -48.336
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -569.145066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.145066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.385037 (E_RNA)
where:
Base-Base interactions energy: -415.101
where: short stacking energy: -161.548
Base-Backbone interact. energy: -0.060
local terms energy: -155.455154
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -26.175
tors. eta vs tors. theta energy: -45.192
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -556.387540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.387540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.617368 (E_RNA)
where:
Base-Base interactions energy: -412.569
where: short stacking energy: -158.804
Base-Backbone interact. energy: -0.001
local terms energy: -144.047398
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -23.906
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -46.054
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: 1
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -563.763455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.763455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.987701 (E_RNA)
where:
Base-Base interactions energy: -413.186
where: short stacking energy: -164.019
Base-Backbone interact. energy: -0.001
local terms energy: -150.946330
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -26.059
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -551.345682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.345682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.509423 (E_RNA)
where:
Base-Base interactions energy: -404.383
where: short stacking energy: -164.356
Base-Backbone interact. energy: -0.086
local terms energy: -147.040490
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -30.667
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -548.674298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.674298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.139481 (E_RNA)
where:
Base-Base interactions energy: -404.502
where: short stacking energy: -155.762
Base-Backbone interact. energy: -0.007
local terms energy: -144.631033
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -47.551
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: 8
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -532.055358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.055358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.263911 (E_RNA)
where:
Base-Base interactions energy: -392.909
where: short stacking energy: -151.264
Base-Backbone interact. energy: -0.016
local terms energy: -139.338497
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -23.429
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -43.098
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -462.970990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.970990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.578274 (E_RNA)
where:
Base-Base interactions energy: -324.874
where: short stacking energy: -122.406
Base-Backbone interact. energy: 5.133
local terms energy: -144.837295
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -36.713
Dist. restrs. and SS energy: 1.607 (S_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: 105
Temperature: 1.350000
Total energy: -482.899195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.899195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.600452 (E_RNA)
where:
Base-Base interactions energy: -341.438
where: short stacking energy: -131.445
Base-Backbone interact. energy: -0.244
local terms energy: -141.918540
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -27.997
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -33.093
Dist. restrs. and SS energy: 0.701 (S_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: 106
Temperature: 0.900000
Total energy: -588.906941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.906941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.114146 (E_RNA)
where:
Base-Base interactions energy: -428.739
where: short stacking energy: -170.692
Base-Backbone interact. energy: -0.023
local terms energy: -160.352570
where:
bonds (distance) C4'-P energy: -29.980
bonds (distance) P-C4' energy: -26.195
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -23.187
tors. eta vs tors. theta energy: -49.409
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: 10
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -583.879125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.879125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.972387 (E_RNA)
where:
Base-Base interactions energy: -422.512
where: short stacking energy: -168.328
Base-Backbone interact. energy: -0.006
local terms energy: -161.453573
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -28.098
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -26.447
tors. eta vs tors. theta energy: -50.094
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -570.791944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.791944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.981834 (E_RNA)
where:
Base-Base interactions energy: -405.117
where: short stacking energy: -159.170
Base-Backbone interact. energy: -0.006
local terms energy: -165.859107
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -37.018
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -47.800
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: 4, replica: 7
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -559.788663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.788663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.046338 (E_RNA)
where:
Base-Base interactions energy: -406.353
where: short stacking energy: -157.205
Base-Backbone interact. energy: -0.000
local terms energy: -153.693100
where:
bonds (distance) C4'-P energy: -24.443
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -45.179
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: 2
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -555.064697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.260245 (E_RNA)
where:
Base-Base interactions energy: -414.659
where: short stacking energy: -162.475
Base-Backbone interact. energy: -0.012
local terms energy: -140.589712
where:
bonds (distance) C4'-P energy: -22.089
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -16.717
tors. eta vs tors. theta energy: -45.168
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: 1
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -545.795894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.795894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.204033 (E_RNA)
where:
Base-Base interactions energy: -407.138
where: short stacking energy: -161.177
Base-Backbone interact. energy: -0.074
local terms energy: -138.991237
where:
bonds (distance) C4'-P energy: -17.232
bonds (distance) P-C4' energy: -21.578
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -46.312
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: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -547.918696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.918696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.195063 (E_RNA)
where:
Base-Base interactions energy: -395.940
where: short stacking energy: -157.939
Base-Backbone interact. energy: -0.362
local terms energy: -151.892822
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -24.606
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -46.473
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: 8, replica: 3
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -544.860722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.860722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.872367 (E_RNA)
where:
Base-Base interactions energy: -405.335
where: short stacking energy: -162.086
Base-Backbone interact. energy: -0.000
local terms energy: -139.536708
where:
bonds (distance) C4'-P energy: -17.172
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -27.580
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -482.561783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.561783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.009727 (E_RNA)
where:
Base-Base interactions energy: -364.251
where: short stacking energy: -134.712
Base-Backbone interact. energy: -1.034
local terms energy: -117.725037
where:
bonds (distance) C4'-P energy: -20.559
bonds (distance) P-C4' energy: -16.917
flat angles C4'-P-C4' energy: -25.376
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -32.003
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: 10, replica: 5
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -455.150946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.150946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.414503 (E_RNA)
where:
Base-Base interactions energy: -336.867
where: short stacking energy: -123.460
Base-Backbone interact. energy: 1.404
local terms energy: -120.951379
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -23.116
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -32.887
Dist. restrs. and SS energy: 1.264 (S_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: 107
Temperature: 0.900000
Total energy: -595.915144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.915144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.043538 (E_RNA)
where:
Base-Base interactions energy: -427.898
where: short stacking energy: -168.430
Base-Backbone interact. energy: -0.006
local terms energy: -168.755443
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -35.673
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -50.916
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -582.584110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.584110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.678767 (E_RNA)
where:
Base-Base interactions energy: -426.293
where: short stacking energy: -169.214
Base-Backbone interact. energy: -0.059
local terms energy: -156.326224
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -28.197
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -25.240
tors. eta vs tors. theta energy: -46.982
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: 3, replica: 10
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -573.883317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.883317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.091952 (E_RNA)
where:
Base-Base interactions energy: -416.461
where: short stacking energy: -164.959
Base-Backbone interact. energy: -0.239
local terms energy: -157.391317
where:
bonds (distance) C4'-P energy: -25.447
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -46.858
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: 7
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -563.617913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.617913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.708303 (E_RNA)
where:
Base-Base interactions energy: -409.471
where: short stacking energy: -157.805
Base-Backbone interact. energy: -0.217
local terms energy: -154.020798
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -41.595
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -537.018607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.018607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.232772 (E_RNA)
where:
Base-Base interactions energy: -400.266
where: short stacking energy: -153.196
Base-Backbone interact. energy: -0.027
local terms energy: -136.939434
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -18.887
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -42.714
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: 1
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -564.248250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.248250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.919330 (E_RNA)
where:
Base-Base interactions energy: -410.356
where: short stacking energy: -162.257
Base-Backbone interact. energy: -0.056
local terms energy: -154.507097
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -46.046
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: 7, replica: 8
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -532.099988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.099988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.363087 (E_RNA)
where:
Base-Base interactions energy: -402.589
where: short stacking energy: -153.450
Base-Backbone interact. energy: -0.187
local terms energy: -129.587743
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -21.073
flat angles C4'-P-C4' energy: -25.978
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -41.827
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: 8, replica: 3
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -527.205777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.205777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.805134 (E_RNA)
where:
Base-Base interactions energy: -384.913
where: short stacking energy: -147.658
Base-Backbone interact. energy: -0.187
local terms energy: -142.705060
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -29.566
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -41.944
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: 9, replica: 9
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -460.688904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.688904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.283897 (E_RNA)
where:
Base-Base interactions energy: -347.541
where: short stacking energy: -124.856
Base-Backbone interact. energy: 3.451
local terms energy: -117.194351
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -23.289
flat angles P-C4'-P energy: -13.757
tors. eta vs tors. theta energy: -31.614
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: 10, replica: 5
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -476.788013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.788013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.536916 (E_RNA)
where:
Base-Base interactions energy: -348.282
where: short stacking energy: -137.128
Base-Backbone interact. energy: 1.169
local terms energy: -134.423785
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -24.436
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -35.741
Dist. restrs. and SS energy: 4.749 (S_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: 108
Temperature: 0.900000
Total energy: -589.936672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.936672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.010363 (E_RNA)
where:
Base-Base interactions energy: -434.148
where: short stacking energy: -171.875
Base-Backbone interact. energy: -0.170
local terms energy: -155.692172
where:
bonds (distance) C4'-P energy: -25.754
bonds (distance) P-C4' energy: -28.996
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -48.944
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: 4
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -575.984140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.984140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.039115 (E_RNA)
where:
Base-Base interactions energy: -429.840
where: short stacking energy: -166.189
Base-Backbone interact. energy: -0.002
local terms energy: -146.803787
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -26.007
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -46.390
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -575.026468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.026468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.168912 (E_RNA)
where:
Base-Base interactions energy: -410.523
where: short stacking energy: -164.533
Base-Backbone interact. energy: -0.289
local terms energy: -164.394246
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -48.542
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -568.492559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.492559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.545509 (E_RNA)
where:
Base-Base interactions energy: -411.201
where: short stacking energy: -163.477
Base-Backbone interact. energy: -0.009
local terms energy: -157.335249
where:
bonds (distance) C4'-P energy: -26.928
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -23.663
tors. eta vs tors. theta energy: -43.899
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -574.066770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.066770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.471071 (E_RNA)
where:
Base-Base interactions energy: -411.742
where: short stacking energy: -162.766
Base-Backbone interact. energy: -0.000
local terms energy: -162.789340
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -47.716
Dist. restrs. and SS energy: 0.404 (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: 2
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -536.667395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.667395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.911757 (E_RNA)
where:
Base-Base interactions energy: -401.785
where: short stacking energy: -154.763
Base-Backbone interact. energy: -0.005
local terms energy: -135.122065
where:
bonds (distance) C4'-P energy: -18.221
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -41.492
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: 8
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -545.765758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.765758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.203583 (E_RNA)
where:
Base-Base interactions energy: -395.733
where: short stacking energy: -158.643
Base-Backbone interact. energy: 0.747
local terms energy: -151.218258
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -43.797
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: 8, replica: 3
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -521.266843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.266843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.108176 (E_RNA)
where:
Base-Base interactions energy: -388.003
where: short stacking energy: -148.986
Base-Backbone interact. energy: -0.290
local terms energy: -133.815278
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -24.149
flat angles C4'-P-C4' energy: -30.833
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 0.841 (S_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: 108
Temperature: 1.300000
Total energy: -471.547971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.547971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.798520 (E_RNA)
where:
Base-Base interactions energy: -342.409
where: short stacking energy: -125.147
Base-Backbone interact. energy: -0.594
local terms energy: -129.794775
where:
bonds (distance) C4'-P energy: -21.667
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -32.767
Dist. restrs. and SS energy: 1.251 (S_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: 108
Temperature: 1.350000
Total energy: -470.126243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.126243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.821735 (E_RNA)
where:
Base-Base interactions energy: -366.900
where: short stacking energy: -138.931
Base-Backbone interact. energy: 0.184
local terms energy: -104.105705
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -19.059
flat angles C4'-P-C4' energy: -20.270
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -29.457
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -586.672959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.672959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.684181 (E_RNA)
where:
Base-Base interactions energy: -431.879
where: short stacking energy: -172.380
Base-Backbone interact. energy: -0.001
local terms energy: -154.804208
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -23.787
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: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -586.524183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.524183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.619080 (E_RNA)
where:
Base-Base interactions energy: -433.904
where: short stacking energy: -172.779
Base-Backbone interact. energy: -0.289
local terms energy: -152.425757
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -27.369
flat angles C4'-P-C4' energy: -28.818
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -49.573
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: 3, replica: 4
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -569.546729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.546729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.803189 (E_RNA)
where:
Base-Base interactions energy: -411.109
where: short stacking energy: -163.519
Base-Backbone interact. energy: -0.011
local terms energy: -159.727559
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -31.909
flat angles C4'-P-C4' energy: -33.197
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -46.014
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -568.924117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.924117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.062503 (E_RNA)
where:
Base-Base interactions energy: -412.610
where: short stacking energy: -164.389
Base-Backbone interact. energy: -0.012
local terms energy: -156.440652
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -25.397
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -49.974
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: 7
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -561.555129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.555129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.904236 (E_RNA)
where:
Base-Base interactions energy: -406.612
where: short stacking energy: -161.002
Base-Backbone interact. energy: -0.005
local terms energy: -155.287082
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -46.174
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: 6, replica: 8
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -537.921893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.921893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.586445 (E_RNA)
where:
Base-Base interactions energy: -401.860
where: short stacking energy: -157.943
Base-Backbone interact. energy: -0.102
local terms energy: -136.623955
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -24.091
flat angles C4'-P-C4' energy: -29.775
flat angles P-C4'-P energy: -15.876
tors. eta vs tors. theta energy: -42.170
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: 7, replica: 2
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -530.876910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.876910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.291958 (E_RNA)
where:
Base-Base interactions energy: -392.795
where: short stacking energy: -152.673
Base-Backbone interact. energy: -0.023
local terms energy: -138.474039
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -22.467
flat angles C4'-P-C4' energy: -25.059
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -47.451
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: 3
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -523.257313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.257313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.487192 (E_RNA)
where:
Base-Base interactions energy: -390.633
where: short stacking energy: -143.510
Base-Backbone interact. energy: -0.033
local terms energy: -132.822116
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -23.082
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -13.388
tors. eta vs tors. theta energy: -38.766
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -466.343261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.343261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.373223 (E_RNA)
where:
Base-Base interactions energy: -348.901
where: short stacking energy: -126.223
Base-Backbone interact. energy: 1.995
local terms energy: -120.466554
where:
bonds (distance) C4'-P energy: -19.720
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -15.678
tors. eta vs tors. theta energy: -33.585
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -477.825885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.825885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.698765 (E_RNA)
where:
Base-Base interactions energy: -336.074
where: short stacking energy: -121.745
Base-Backbone interact. energy: 1.958
local terms energy: -145.551190
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -34.506
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -594.439865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.439865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.937126 (E_RNA)
where:
Base-Base interactions energy: -428.748
where: short stacking energy: -170.668
Base-Backbone interact. energy: -0.001
local terms energy: -166.188312
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -49.571
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: 2, replica: 6
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -581.088781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.088781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.563038 (E_RNA)
where:
Base-Base interactions energy: -429.052
where: short stacking energy: -175.357
Base-Backbone interact. energy: -0.006
local terms energy: -152.505412
where:
bonds (distance) C4'-P energy: -21.056
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -49.653
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: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -579.657097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.657097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.041140 (E_RNA)
where:
Base-Base interactions energy: -413.425
where: short stacking energy: -165.327
Base-Backbone interact. energy: -0.000
local terms energy: -166.616357
where:
bonds (distance) C4'-P energy: -27.752
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -25.871
tors. eta vs tors. theta energy: -48.868
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: 110
Temperature: 1.050000
Total energy: -563.895106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.895106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.148762 (E_RNA)
where:
Base-Base interactions energy: -412.684
where: short stacking energy: -160.024
Base-Backbone interact. energy: -0.002
local terms energy: -151.462642
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -27.302
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -23.891
tors. eta vs tors. theta energy: -44.312
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: 8
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -556.599666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.599666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.762078 (E_RNA)
where:
Base-Base interactions energy: -397.544
where: short stacking energy: -155.451
Base-Backbone interact. energy: -0.015
local terms energy: -159.203101
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -45.553
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: 7
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -544.543048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.543048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.712156 (E_RNA)
where:
Base-Base interactions energy: -406.343
where: short stacking energy: -160.693
Base-Backbone interact. energy: -0.001
local terms energy: -138.367933
where:
bonds (distance) C4'-P energy: -16.710
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -45.457
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: 110
Temperature: 1.200000
Total energy: -540.502835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.502835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.858738 (E_RNA)
where:
Base-Base interactions energy: -401.311
where: short stacking energy: -150.510
Base-Backbone interact. energy: -0.516
local terms energy: -139.031086
where:
bonds (distance) C4'-P energy: -16.902
bonds (distance) P-C4' energy: -27.689
flat angles C4'-P-C4' energy: -29.642
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -43.683
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: 8, replica: 2
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -526.459514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.459514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.792530 (E_RNA)
where:
Base-Base interactions energy: -395.149
where: short stacking energy: -148.235
Base-Backbone interact. energy: -0.610
local terms energy: -131.033825
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -25.893
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -39.006
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: 9, replica: 9
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -474.908555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.908555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.256138 (E_RNA)
where:
Base-Base interactions energy: -346.527
where: short stacking energy: -131.377
Base-Backbone interact. energy: -0.619
local terms energy: -129.110553
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -24.580
flat angles P-C4'-P energy: -17.597
tors. eta vs tors. theta energy: -35.339
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: 5
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -448.741896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.741896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.094721 (E_RNA)
where:
Base-Base interactions energy: -341.008
where: short stacking energy: -125.577
Base-Backbone interact. energy: -0.756
local terms energy: -108.330879
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -20.981
flat angles C4'-P-C4' energy: -29.480
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -29.973
Dist. restrs. and SS energy: 1.353 (S_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: -590.028409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.028409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.120659 (E_RNA)
where:
Base-Base interactions energy: -430.624
where: short stacking energy: -165.021
Base-Backbone interact. energy: -0.002
local terms energy: -159.494899
where:
bonds (distance) C4'-P energy: -24.942
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -46.396
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: 111
Temperature: 0.950000
Total energy: -580.447752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.447752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.558849 (E_RNA)
where:
Base-Base interactions energy: -424.077
where: short stacking energy: -170.662
Base-Backbone interact. energy: -0.002
local terms energy: -156.479568
where:
bonds (distance) C4'-P energy: -32.352
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -25.259
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -49.518
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: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -578.708918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.708918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.998381 (E_RNA)
where:
Base-Base interactions energy: -414.064
where: short stacking energy: -170.783
Base-Backbone interact. energy: -0.123
local terms energy: -164.811477
where:
bonds (distance) C4'-P energy: -22.724
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -26.970
tors. eta vs tors. theta energy: -50.568
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: 4, replica: 8
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -560.607987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.607987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.938259 (E_RNA)
where:
Base-Base interactions energy: -410.194
where: short stacking energy: -159.345
Base-Backbone interact. energy: -0.123
local terms energy: -150.621246
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -46.837
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: 5, replica: 4
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -560.292198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.292198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.480131 (E_RNA)
where:
Base-Base interactions energy: -407.369
where: short stacking energy: -158.296
Base-Backbone interact. energy: -0.001
local terms energy: -153.110348
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -24.302
tors. eta vs tors. theta energy: -44.680
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: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -546.981179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.981179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.332758 (E_RNA)
where:
Base-Base interactions energy: -406.157
where: short stacking energy: -163.249
Base-Backbone interact. energy: -0.006
local terms energy: -141.168957
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -24.850
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -48.979
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: 3
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -530.983027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.983027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.286241 (E_RNA)
where:
Base-Base interactions energy: -386.353
where: short stacking energy: -150.139
Base-Backbone interact. energy: -0.011
local terms energy: -144.922164
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -27.385
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -45.237
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: 111
Temperature: 1.250000
Total energy: -477.190435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.190435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.479653 (E_RNA)
where:
Base-Base interactions energy: -358.334
where: short stacking energy: -126.196
Base-Backbone interact. energy: 3.430
local terms energy: -123.575714
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -37.505
Dist. restrs. and SS energy: 1.289 (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: 2
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -521.257591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.257591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.453522 (E_RNA)
where:
Base-Base interactions energy: -384.544
where: short stacking energy: -157.737
Base-Backbone interact. energy: -0.051
local terms energy: -136.858529
where:
bonds (distance) C4'-P energy: -29.398
bonds (distance) P-C4' energy: -18.749
flat angles C4'-P-C4' energy: -27.118
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -44.892
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -451.408310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.408310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.189867 (E_RNA)
where:
Base-Base interactions energy: -342.860
where: short stacking energy: -128.432
Base-Backbone interact. energy: -0.395
local terms energy: -108.935248
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -30.373
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -11.394
tors. eta vs tors. theta energy: -28.794
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: 1, replica: 6
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -590.194479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.194479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.229614 (E_RNA)
where:
Base-Base interactions energy: -429.253
where: short stacking energy: -166.316
Base-Backbone interact. energy: -0.294
local terms energy: -160.682188
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -26.063
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -570.943143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.943143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.203677 (E_RNA)
where:
Base-Base interactions energy: -418.059
where: short stacking energy: -166.071
Base-Backbone interact. energy: -0.002
local terms energy: -153.192901
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -30.582
flat angles P-C4'-P energy: -21.765
tors. eta vs tors. theta energy: -48.053
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -575.626988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.626988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.698349 (E_RNA)
where:
Base-Base interactions energy: -420.161
where: short stacking energy: -163.820
Base-Backbone interact. energy: -0.123
local terms energy: -155.414945
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -46.408
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: 1
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -570.497938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.497938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.678876 (E_RNA)
where:
Base-Base interactions energy: -411.733
where: short stacking energy: -163.606
Base-Backbone interact. energy: -0.000
local terms energy: -158.945052
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -24.472
tors. eta vs tors. theta energy: -49.002
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: 7
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -561.507516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.507516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.117318 (E_RNA)
where:
Base-Base interactions energy: -409.515
where: short stacking energy: -160.097
Base-Backbone interact. energy: -0.001
local terms energy: -152.601316
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -29.299
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -50.592
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: 6, replica: 4
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -544.958556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.958556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.199175 (E_RNA)
where:
Base-Base interactions energy: -398.886
where: short stacking energy: -149.813
Base-Backbone interact. energy: -0.203
local terms energy: -146.109576
where:
bonds (distance) C4'-P energy: -25.199
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -28.360
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -43.314
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: 112
Temperature: 1.200000
Total energy: -500.613940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.613940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.281249 (E_RNA)
where:
Base-Base interactions energy: -378.524
where: short stacking energy: -142.668
Base-Backbone interact. energy: -0.757
local terms energy: -122.720963
where:
bonds (distance) C4'-P energy: -17.135
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -34.473
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -525.923319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.923319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.972223 (E_RNA)
where:
Base-Base interactions energy: -397.158
where: short stacking energy: -152.690
Base-Backbone interact. energy: -0.132
local terms energy: -128.682112
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -13.254
flat angles C4'-P-C4' energy: -29.014
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -43.997
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -533.302335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.302335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.620726 (E_RNA)
where:
Base-Base interactions energy: -390.255
where: short stacking energy: -153.751
Base-Backbone interact. energy: -0.315
local terms energy: -143.051119
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -47.918
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: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -457.472745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.472745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.529013 (E_RNA)
where:
Base-Base interactions energy: -342.679
where: short stacking energy: -122.967
Base-Backbone interact. energy: -0.323
local terms energy: -115.526774
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -16.674
flat angles C4'-P-C4' energy: -23.573
flat angles P-C4'-P energy: -16.866
tors. eta vs tors. theta energy: -32.604
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: 1, replica: 6
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -600.145301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.145301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -600.257030 (E_RNA)
where:
Base-Base interactions energy: -425.535
where: short stacking energy: -167.842
Base-Backbone interact. energy: -0.018
local terms energy: -174.703549
where:
bonds (distance) C4'-P energy: -30.411
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -26.698
tors. eta vs tors. theta energy: -51.194
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: 2, replica: 10
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -574.243315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.243315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.544075 (E_RNA)
where:
Base-Base interactions energy: -419.809
where: short stacking energy: -166.975
Base-Backbone interact. energy: -0.000
local terms energy: -154.734592
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -35.070
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -46.513
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: 3, replica: 8
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -571.165952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.165952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.467729 (E_RNA)
where:
Base-Base interactions energy: -415.368
where: short stacking energy: -165.127
Base-Backbone interact. energy: -0.174
local terms energy: -156.398168
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -30.633
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -551.889468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.889468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.985335 (E_RNA)
where:
Base-Base interactions energy: -407.338
where: short stacking energy: -156.748
Base-Backbone interact. energy: -0.002
local terms energy: -144.645842
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -43.384
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: 5, replica: 1
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -556.964982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.964982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.272698 (E_RNA)
where:
Base-Base interactions energy: -412.450
where: short stacking energy: -167.393
Base-Backbone interact. energy: -0.001
local terms energy: -144.821148
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -19.091
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -45.193
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: 6, replica: 9
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -491.030392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.030392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.924315 (E_RNA)
where:
Base-Base interactions energy: -361.179
where: short stacking energy: -138.759
Base-Backbone interact. energy: 3.150
local terms energy: -133.895212
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -39.005
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: 7, replica: 4
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -555.573827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.573827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.830495 (E_RNA)
where:
Base-Base interactions energy: -405.351
where: short stacking energy: -156.930
Base-Backbone interact. energy: -0.158
local terms energy: -150.321944
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -46.256
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: 2
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -526.397704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.397704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.783514 (E_RNA)
where:
Base-Base interactions energy: -379.889
where: short stacking energy: -149.318
Base-Backbone interact. energy: -0.054
local terms energy: -147.491198
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -45.795
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -506.066337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.066337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.613266 (E_RNA)
where:
Base-Base interactions energy: -383.107
where: short stacking energy: -144.677
Base-Backbone interact. energy: -0.006
local terms energy: -123.500614
where:
bonds (distance) C4'-P energy: -23.138
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -9.643
tors. eta vs tors. theta energy: -40.139
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: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -451.952509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.156965 (E_RNA)
where:
Base-Base interactions energy: -340.045
where: short stacking energy: -129.340
Base-Backbone interact. energy: 5.489
local terms energy: -120.600964
where:
bonds (distance) C4'-P energy: -20.585
bonds (distance) P-C4' energy: -17.754
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -33.803
Dist. restrs. and SS energy: 3.204 (S_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: -587.955544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.955544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.748286 (E_RNA)
where:
Base-Base interactions energy: -418.225
where: short stacking energy: -167.314
Base-Backbone interact. energy: -0.041
local terms energy: -170.482107
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -32.762
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -28.299
tors. eta vs tors. theta energy: -49.228
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: 2, replica: 10
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -580.820673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.820673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.850622 (E_RNA)
where:
Base-Base interactions energy: -425.086
where: short stacking energy: -168.361
Base-Backbone interact. energy: -0.177
local terms energy: -157.022678
where:
bonds (distance) C4'-P energy: -19.289
bonds (distance) P-C4' energy: -36.622
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -567.616286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.616286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.170654 (E_RNA)
where:
Base-Base interactions energy: -410.427
where: short stacking energy: -162.389
Base-Backbone interact. energy: -0.009
local terms energy: -157.734521
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -49.348
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: 4, replica: 8
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -566.385998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.385998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.424569 (E_RNA)
where:
Base-Base interactions energy: -406.142
where: short stacking energy: -156.952
Base-Backbone interact. energy: -0.123
local terms energy: -160.159598
where:
bonds (distance) C4'-P energy: -30.475
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -49.593
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: 1
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -564.341629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.341629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.577566 (E_RNA)
where:
Base-Base interactions energy: -414.797
where: short stacking energy: -164.961
Base-Backbone interact. energy: -0.002
local terms energy: -149.778649
where:
bonds (distance) C4'-P energy: -27.261
bonds (distance) P-C4' energy: -19.941
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -18.767
tors. eta vs tors. theta energy: -50.048
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: 9
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -503.489657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.489657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.100967 (E_RNA)
where:
Base-Base interactions energy: -363.688
where: short stacking energy: -139.321
Base-Backbone interact. energy: 0.276
local terms energy: -140.688498
where:
bonds (distance) C4'-P energy: -20.594
bonds (distance) P-C4' energy: -33.590
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -38.878
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: 4
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -543.908588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.908588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.383293 (E_RNA)
where:
Base-Base interactions energy: -403.146
where: short stacking energy: -154.953
Base-Backbone interact. energy: -0.001
local terms energy: -141.236312
where:
bonds (distance) C4'-P energy: -18.614
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -46.325
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: 2
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -534.259741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.259741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.409671 (E_RNA)
where:
Base-Base interactions energy: -395.061
where: short stacking energy: -157.986
Base-Backbone interact. energy: -0.147
local terms energy: -139.201254
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -15.097
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -47.348
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: 9, replica: 3
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -509.324848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.324848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.901374 (E_RNA)
where:
Base-Base interactions energy: -382.299
where: short stacking energy: -142.936
Base-Backbone interact. energy: -0.317
local terms energy: -127.286241
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -21.612
flat angles P-C4'-P energy: -16.672
tors. eta vs tors. theta energy: -42.274
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: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -389.491903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.491903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.544055 (E_RNA)
where:
Base-Base interactions energy: -291.069
where: short stacking energy: -100.021
Base-Backbone interact. energy: 0.602
local terms energy: -104.076663
where:
bonds (distance) C4'-P energy: -19.648
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -18.745
flat angles P-C4'-P energy: -12.788
tors. eta vs tors. theta energy: -27.076
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -586.070631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.070631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.369674 (E_RNA)
where:
Base-Base interactions energy: -419.855
where: short stacking energy: -163.997
Base-Backbone interact. energy: -0.001
local terms energy: -166.513907
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -30.974
flat angles C4'-P-C4' energy: -34.955
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -48.682
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: 2, replica: 7
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -577.360205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.360205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.609580 (E_RNA)
where:
Base-Base interactions energy: -413.750
where: short stacking energy: -162.978
Base-Backbone interact. energy: -0.005
local terms energy: -164.190679
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -25.868
tors. eta vs tors. theta energy: -48.066
Dist. restrs. and SS energy: 0.249 (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: 10
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -564.300996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.300996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.431981 (E_RNA)
where:
Base-Base interactions energy: -408.733
where: short stacking energy: -158.800
Base-Backbone interact. energy: -0.281
local terms energy: -156.202463
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -27.030
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -46.349
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -583.388518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.388518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.533744 (E_RNA)
where:
Base-Base interactions energy: -422.191
where: short stacking energy: -162.253
Base-Backbone interact. energy: -0.001
local terms energy: -161.341758
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -50.799
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: 1
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -548.832032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.832032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.495974 (E_RNA)
where:
Base-Base interactions energy: -408.000
where: short stacking energy: -158.478
Base-Backbone interact. energy: -0.099
local terms energy: -141.396912
where:
bonds (distance) C4'-P energy: -20.614
bonds (distance) P-C4' energy: -24.738
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -46.574
Dist. restrs. and SS energy: 0.664 (S_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: 115
Temperature: 1.150000
Total energy: -546.198924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.198924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.362512 (E_RNA)
where:
Base-Base interactions energy: -405.963
where: short stacking energy: -156.788
Base-Backbone interact. energy: -0.217
local terms energy: -140.182267
where:
bonds (distance) C4'-P energy: -19.833
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -28.083
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -45.400
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -501.205634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.019593 (E_RNA)
where:
Base-Base interactions energy: -373.136
where: short stacking energy: -144.349
Base-Backbone interact. energy: 2.221
local terms energy: -131.104823
where:
bonds (distance) C4'-P energy: -16.789
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -37.856
Dist. restrs. and SS energy: 0.814 (S_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: 115
Temperature: 1.250000
Total energy: -526.301671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.301671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.795357 (E_RNA)
where:
Base-Base interactions energy: -393.039
where: short stacking energy: -155.008
Base-Backbone interact. energy: -0.298
local terms energy: -133.458393
where:
bonds (distance) C4'-P energy: -18.500
bonds (distance) P-C4' energy: -22.912
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -43.970
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: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -509.947097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.947097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.488344 (E_RNA)
where:
Base-Base interactions energy: -385.470
where: short stacking energy: -151.921
Base-Backbone interact. energy: -0.001
local terms energy: -125.017680
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -16.731
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -17.119
tors. eta vs tors. theta energy: -40.427
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: 10, replica: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -422.249033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.249033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.738860 (E_RNA)
where:
Base-Base interactions energy: -320.190
where: short stacking energy: -114.656
Base-Backbone interact. energy: -0.152
local terms energy: -105.396239
where:
bonds (distance) C4'-P energy: -21.309
bonds (distance) P-C4' energy: -13.913
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -31.557
Dist. restrs. and SS energy: 3.490 (S_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: -581.252850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.252850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.430391 (E_RNA)
where:
Base-Base interactions energy: -423.288
where: short stacking energy: -166.655
Base-Backbone interact. energy: -0.072
local terms energy: -158.152808
where:
bonds (distance) C4'-P energy: -25.804
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -22.894
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -587.155786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.155786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.215710 (E_RNA)
where:
Base-Base interactions energy: -429.379
where: short stacking energy: -171.138
Base-Backbone interact. energy: -0.126
local terms energy: -157.710541
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -28.037
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -48.566
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: 10
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -570.005412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.005412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.344424 (E_RNA)
where:
Base-Base interactions energy: -415.798
where: short stacking energy: -169.759
Base-Backbone interact. energy: -0.002
local terms energy: -154.543908
where:
bonds (distance) C4'-P energy: -15.684
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -26.393
tors. eta vs tors. theta energy: -49.622
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: 8
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -562.192778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.192778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.479923 (E_RNA)
where:
Base-Base interactions energy: -403.096
where: short stacking energy: -154.837
Base-Backbone interact. energy: -0.122
local terms energy: -159.262047
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -47.285
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: 5, replica: 4
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -551.696748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.696748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.143838 (E_RNA)
where:
Base-Base interactions energy: -399.368
where: short stacking energy: -158.872
Base-Backbone interact. energy: -0.396
local terms energy: -152.379555
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -45.197
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: 6, replica: 1
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -547.887725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.887725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.428819 (E_RNA)
where:
Base-Base interactions energy: -399.250
where: short stacking energy: -154.000
Base-Backbone interact. energy: -0.004
local terms energy: -150.174789
where:
bonds (distance) C4'-P energy: -24.220
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -45.375
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -540.621757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.621757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.031824 (E_RNA)
where:
Base-Base interactions energy: -398.728
where: short stacking energy: -153.464
Base-Backbone interact. energy: -0.022
local terms energy: -142.281798
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -17.997
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -46.908
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: 8, replica: 9
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -489.831934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.831934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.297953 (E_RNA)
where:
Base-Base interactions energy: -358.297
where: short stacking energy: -127.450
Base-Backbone interact. energy: -0.240
local terms energy: -131.760713
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -21.251
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -32.391
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: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -517.890163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.890163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.050812 (E_RNA)
where:
Base-Base interactions energy: -384.170
where: short stacking energy: -150.606
Base-Backbone interact. energy: -0.045
local terms energy: -134.835208
where:
bonds (distance) C4'-P energy: -19.405
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -17.312
tors. eta vs tors. theta energy: -44.562
Dist. restrs. and SS energy: 1.161 (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: 5
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -447.809419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.809419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.845304 (E_RNA)
where:
Base-Base interactions energy: -320.951
where: short stacking energy: -114.864
Base-Backbone interact. energy: 2.230
local terms energy: -130.124495
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -21.916
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -34.622
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -594.796601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.796601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.091912 (E_RNA)
where:
Base-Base interactions energy: -427.784
where: short stacking energy: -167.039
Base-Backbone interact. energy: -0.054
local terms energy: -167.254343
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -51.179
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: 10
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -573.084568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.084568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.608234 (E_RNA)
where:
Base-Base interactions energy: -411.903
where: short stacking energy: -162.368
Base-Backbone interact. energy: -0.000
local terms energy: -161.797129
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -34.980
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -47.026
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -576.818037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.818037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.987652 (E_RNA)
where:
Base-Base interactions energy: -416.069
where: short stacking energy: -166.854
Base-Backbone interact. energy: -0.004
local terms energy: -161.378723
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -563.079625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.079625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.567073 (E_RNA)
where:
Base-Base interactions energy: -406.500
where: short stacking energy: -163.303
Base-Backbone interact. energy: -0.008
local terms energy: -157.059202
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -51.822
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: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -558.967338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.967338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.182954 (E_RNA)
where:
Base-Base interactions energy: -400.725
where: short stacking energy: -155.174
Base-Backbone interact. energy: -0.018
local terms energy: -158.439543
where:
bonds (distance) C4'-P energy: -25.633
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -48.951
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: 6, replica: 2
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -548.331539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.331539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.464696 (E_RNA)
where:
Base-Base interactions energy: -407.827
where: short stacking energy: -154.718
Base-Backbone interact. energy: -0.173
local terms energy: -140.464790
where:
bonds (distance) C4'-P energy: -21.006
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -43.564
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: 1
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -537.997465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.997465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.093746 (E_RNA)
where:
Base-Base interactions energy: -394.454
where: short stacking energy: -154.133
Base-Backbone interact. energy: -0.646
local terms energy: -143.795573
where:
bonds (distance) C4'-P energy: -27.407
bonds (distance) P-C4' energy: -24.225
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -17.375
tors. eta vs tors. theta energy: -45.370
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -520.935916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.935916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.097280 (E_RNA)
where:
Base-Base interactions energy: -394.632
where: short stacking energy: -148.491
Base-Backbone interact. energy: -0.005
local terms energy: -126.460177
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -20.400
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -14.053
tors. eta vs tors. theta energy: -44.695
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: 9, replica: 9
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -487.995435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.995435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.903967 (E_RNA)
where:
Base-Base interactions energy: -361.119
where: short stacking energy: -132.500
Base-Backbone interact. energy: 7.415
local terms energy: -138.199900
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -37.644
Dist. restrs. and SS energy: 3.909 (S_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: 117
Temperature: 1.350000
Total energy: -452.946313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.946313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.872483 (E_RNA)
where:
Base-Base interactions energy: -337.652
where: short stacking energy: -125.116
Base-Backbone interact. energy: -0.444
local terms energy: -116.776232
where:
bonds (distance) C4'-P energy: -22.977
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -23.731
flat angles P-C4'-P energy: -16.680
tors. eta vs tors. theta energy: -34.530
Dist. restrs. and SS energy: 1.926 (S_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: 118
Temperature: 0.900000
Total energy: -585.124598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.124598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.448388 (E_RNA)
where:
Base-Base interactions energy: -414.187
where: short stacking energy: -165.129
Base-Backbone interact. energy: -0.087
local terms energy: -171.174962
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -33.754
flat angles C4'-P-C4' energy: -32.664
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -48.932
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: 118
Temperature: 0.950000
Total energy: -576.343879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.422787 (E_RNA)
where:
Base-Base interactions energy: -417.851
where: short stacking energy: -164.860
Base-Backbone interact. energy: -0.013
local terms energy: -158.558599
where:
bonds (distance) C4'-P energy: -32.375
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -25.188
flat angles P-C4'-P energy: -26.753
tors. eta vs tors. theta energy: -46.039
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -567.016273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.016273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.112492 (E_RNA)
where:
Base-Base interactions energy: -419.205
where: short stacking energy: -168.427
Base-Backbone interact. energy: -0.005
local terms energy: -147.902728
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -564.173017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.173017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.264422 (E_RNA)
where:
Base-Base interactions energy: -401.083
where: short stacking energy: -153.916
Base-Backbone interact. energy: -0.043
local terms energy: -163.258173
where:
bonds (distance) C4'-P energy: -25.972
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -556.719369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.719369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.800931 (E_RNA)
where:
Base-Base interactions energy: -404.177
where: short stacking energy: -152.762
Base-Backbone interact. energy: -0.145
local terms energy: -152.479597
where:
bonds (distance) C4'-P energy: -25.547
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -47.963
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: 4
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -540.458153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.458153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.899206 (E_RNA)
where:
Base-Base interactions energy: -398.637
where: short stacking energy: -157.818
Base-Backbone interact. energy: -0.007
local terms energy: -142.255083
where:
bonds (distance) C4'-P energy: -20.005
bonds (distance) P-C4' energy: -21.822
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -47.227
Dist. restrs. and SS energy: 0.441 (S_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: -530.075583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.075583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.419631 (E_RNA)
where:
Base-Base interactions energy: -402.955
where: short stacking energy: -152.356
Base-Backbone interact. energy: -0.590
local terms energy: -126.874325
where:
bonds (distance) C4'-P energy: -11.450
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -28.675
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -43.802
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: 118
Temperature: 1.250000
Total energy: -533.748289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.748289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.995818 (E_RNA)
where:
Base-Base interactions energy: -399.509
where: short stacking energy: -156.731
Base-Backbone interact. energy: -0.162
local terms energy: -134.324619
where:
bonds (distance) C4'-P energy: -15.348
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -22.097
tors. eta vs tors. theta energy: -43.482
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: 5
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -463.269757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.269757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.043153 (E_RNA)
where:
Base-Base interactions energy: -349.013
where: short stacking energy: -124.726
Base-Backbone interact. energy: 1.738
local terms energy: -117.767629
where:
bonds (distance) C4'-P energy: -19.285
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -24.925
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -33.298
Dist. restrs. and SS energy: 1.773 (S_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: 118
Temperature: 1.350000
Total energy: -477.157604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.157604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.945021 (E_RNA)
where:
Base-Base interactions energy: -348.246
where: short stacking energy: -129.570
Base-Backbone interact. energy: 2.754
local terms energy: -132.453721
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -38.302
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: 1, replica: 6
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -591.461226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.461226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.581975 (E_RNA)
where:
Base-Base interactions energy: -428.139
where: short stacking energy: -173.638
Base-Backbone interact. energy: -0.001
local terms energy: -163.441607
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -49.453
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: 10
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -575.164956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.164956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.270484 (E_RNA)
where:
Base-Base interactions energy: -418.757
where: short stacking energy: -162.412
Base-Backbone interact. energy: -0.281
local terms energy: -156.232873
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -46.047
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: 3, replica: 8
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -565.148433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.148433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.271425 (E_RNA)
where:
Base-Base interactions energy: -412.112
where: short stacking energy: -166.802
Base-Backbone interact. energy: -0.148
local terms energy: -153.176888
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -31.592
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -48.695
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -567.540720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.540720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.624699 (E_RNA)
where:
Base-Base interactions energy: -412.813
where: short stacking energy: -162.799
Base-Backbone interact. energy: -0.023
local terms energy: -155.472848
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -45.112
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -546.824263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.824263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.490221 (E_RNA)
where:
Base-Base interactions energy: -402.599
where: short stacking energy: -156.956
Base-Backbone interact. energy: -0.518
local terms energy: -144.373346
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -45.581
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: 6, replica: 4
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -545.777297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.777297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.855352 (E_RNA)
where:
Base-Base interactions energy: -406.003
where: short stacking energy: -155.109
Base-Backbone interact. energy: -0.051
local terms energy: -139.801039
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -14.996
tors. eta vs tors. theta energy: -46.191
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -544.716818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.716818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.011227 (E_RNA)
where:
Base-Base interactions energy: -411.491
where: short stacking energy: -164.196
Base-Backbone interact. energy: -0.000
local terms energy: -133.519629
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -17.889
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -16.298
tors. eta vs tors. theta energy: -45.633
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: 5
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -473.839505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.839505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.163509 (E_RNA)
where:
Base-Base interactions energy: -351.352
where: short stacking energy: -132.547
Base-Backbone interact. energy: 1.571
local terms energy: -127.381925
where:
bonds (distance) C4'-P energy: -21.075
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -33.666
Dist. restrs. and SS energy: 3.324 (S_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: 119
Temperature: 1.300000
Total energy: -523.068313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.068313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.331735 (E_RNA)
where:
Base-Base interactions energy: -391.456
where: short stacking energy: -157.874
Base-Backbone interact. energy: -0.001
local terms energy: -131.874759
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -19.663
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -44.218
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: 10, replica: 9
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -491.298104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.298104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.031868 (E_RNA)
where:
Base-Base interactions energy: -363.691
where: short stacking energy: -139.220
Base-Backbone interact. energy: -0.550
local terms energy: -127.790823
where:
bonds (distance) C4'-P energy: -23.071
bonds (distance) P-C4' energy: -17.955
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -42.199
Dist. restrs. and SS energy: 0.734 (S_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: 120
Temperature: 0.900000
Total energy: -595.382871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.382871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.520946 (E_RNA)
where:
Base-Base interactions energy: -427.046
where: short stacking energy: -167.286
Base-Backbone interact. energy: -0.077
local terms energy: -168.398503
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -30.944
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -48.040
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: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -579.897201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.897201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.947186 (E_RNA)
where:
Base-Base interactions energy: -420.582
where: short stacking energy: -161.826
Base-Backbone interact. energy: -0.042
local terms energy: -159.322464
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -48.699
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -577.585556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.585556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.858102 (E_RNA)
where:
Base-Base interactions energy: -416.160
where: short stacking energy: -164.607
Base-Backbone interact. energy: -0.034
local terms energy: -161.664084
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -26.638
tors. eta vs tors. theta energy: -49.259
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: 2
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -571.826655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.826655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.011405 (E_RNA)
where:
Base-Base interactions energy: -419.229
where: short stacking energy: -167.498
Base-Backbone interact. energy: -0.001
local terms energy: -153.436936
where:
bonds (distance) C4'-P energy: -22.677
bonds (distance) P-C4' energy: -36.058
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -549.984314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.984314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.120057 (E_RNA)
where:
Base-Base interactions energy: -400.471
where: short stacking energy: -156.798
Base-Backbone interact. energy: -0.023
local terms energy: -149.626160
where:
bonds (distance) C4'-P energy: -26.714
bonds (distance) P-C4' energy: -20.114
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -45.550
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: 4
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -539.862099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.862099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.960734 (E_RNA)
where:
Base-Base interactions energy: -403.065
where: short stacking energy: -154.429
Base-Backbone interact. energy: -0.004
local terms energy: -136.891956
where:
bonds (distance) C4'-P energy: -18.066
bonds (distance) P-C4' energy: -24.944
flat angles C4'-P-C4' energy: -29.026
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -44.437
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: 5
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -477.497756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.497756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.513966 (E_RNA)
where:
Base-Base interactions energy: -351.629
where: short stacking energy: -136.698
Base-Backbone interact. energy: -0.691
local terms energy: -128.193835
where:
bonds (distance) C4'-P energy: -23.168
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -30.328
Dist. restrs. and SS energy: 3.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -537.941933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.941933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.809117 (E_RNA)
where:
Base-Base interactions energy: -389.614
where: short stacking energy: -149.806
Base-Backbone interact. energy: -0.003
local terms energy: -149.192379
where:
bonds (distance) C4'-P energy: -20.709
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -44.476
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: 9, replica: 1
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -518.417073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.417073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.736212 (E_RNA)
where:
Base-Base interactions energy: -389.027
where: short stacking energy: -148.459
Base-Backbone interact. energy: -0.101
local terms energy: -132.833063
where:
bonds (distance) C4'-P energy: -21.760
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -44.800
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.225 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -469.470533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.470533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.207039 (E_RNA)
where:
Base-Base interactions energy: -357.020
where: short stacking energy: -134.556
Base-Backbone interact. energy: 0.277
local terms energy: -113.464154
where:
bonds (distance) C4'-P energy: -19.479
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -17.123
flat angles P-C4'-P energy: -17.260
tors. eta vs tors. theta energy: -36.350
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: 1, replica: 6
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -593.031005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.031005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.254673 (E_RNA)
where:
Base-Base interactions energy: -417.799
where: short stacking energy: -166.803
Base-Backbone interact. energy: -0.006
local terms energy: -175.449612
where:
bonds (distance) C4'-P energy: -31.281
bonds (distance) P-C4' energy: -36.626
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -28.270
tors. eta vs tors. theta energy: -50.364
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: 10
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -574.506047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.506047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.598569 (E_RNA)
where:
Base-Base interactions energy: -417.250
where: short stacking energy: -162.144
Base-Backbone interact. energy: -0.310
local terms energy: -157.038265
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -48.318
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -571.544211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.544211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.775157 (E_RNA)
where:
Base-Base interactions energy: -415.288
where: short stacking energy: -162.750
Base-Backbone interact. energy: -0.044
local terms energy: -156.442519
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -45.374
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: 121
Temperature: 1.050000
Total energy: -572.730424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.730424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.838773 (E_RNA)
where:
Base-Base interactions energy: -426.941
where: short stacking energy: -169.264
Base-Backbone interact. energy: -0.001
local terms energy: -146.338737
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -22.579
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -20.336
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 0.108 (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: 2
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -552.370277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.064338 (E_RNA)
where:
Base-Base interactions energy: -407.699
where: short stacking energy: -162.587
Base-Backbone interact. energy: -0.017
local terms energy: -148.903614
where:
bonds (distance) C4'-P energy: -20.533
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -50.309
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.555 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -546.438951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.438951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.129625 (E_RNA)
where:
Base-Base interactions energy: -392.610
where: short stacking energy: -153.765
Base-Backbone interact. energy: -0.002
local terms energy: -154.516906
where:
bonds (distance) C4'-P energy: -31.684
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -48.931
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: 7, replica: 5
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -485.395878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.395878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.338076 (E_RNA)
where:
Base-Base interactions energy: -365.242
where: short stacking energy: -135.173
Base-Backbone interact. energy: -0.075
local terms energy: -121.021683
where:
bonds (distance) C4'-P energy: -19.328
bonds (distance) P-C4' energy: -16.738
flat angles C4'-P-C4' energy: -26.679
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -34.359
Dist. restrs. and SS energy: 0.942 (S_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: 121
Temperature: 1.250000
Total energy: -538.059099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.059099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.189875 (E_RNA)
where:
Base-Base interactions energy: -397.102
where: short stacking energy: -148.969
Base-Backbone interact. energy: -0.827
local terms energy: -140.261078
where:
bonds (distance) C4'-P energy: -15.641
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -44.644
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: 3
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -530.871401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.871401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.107665 (E_RNA)
where:
Base-Base interactions energy: -390.249
where: short stacking energy: -153.941
Base-Backbone interact. energy: -0.004
local terms energy: -140.854672
where:
bonds (distance) C4'-P energy: -18.416
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -44.260
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: 9
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -458.690307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.690307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.943817 (E_RNA)
where:
Base-Base interactions energy: -349.762
where: short stacking energy: -134.867
Base-Backbone interact. energy: 4.396
local terms energy: -117.577057
where:
bonds (distance) C4'-P energy: -15.395
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -24.269
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -34.169
Dist. restrs. and SS energy: 4.254 (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: 6
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -583.626625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.626625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.763420 (E_RNA)
where:
Base-Base interactions energy: -416.281
where: short stacking energy: -162.417
Base-Backbone interact. energy: -0.239
local terms energy: -167.243587
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -47.747
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: 10
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -579.149809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.149809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.392623 (E_RNA)
where:
Base-Base interactions energy: -421.752
where: short stacking energy: -163.913
Base-Backbone interact. energy: -0.049
local terms energy: -157.591782
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -23.055
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -27.524
tors. eta vs tors. theta energy: -45.178
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: 7
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -570.629315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.629315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.950026 (E_RNA)
where:
Base-Base interactions energy: -416.597
where: short stacking energy: -168.144
Base-Backbone interact. energy: -0.393
local terms energy: -153.960204
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -30.072
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -44.810
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: 4, replica: 8
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -570.694934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.694934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.966074 (E_RNA)
where:
Base-Base interactions energy: -412.005
where: short stacking energy: -160.830
Base-Backbone interact. energy: -0.003
local terms energy: -158.958602
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -24.366
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -48.772
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: 122
Temperature: 1.100000
Total energy: -554.197108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.197108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.380726 (E_RNA)
where:
Base-Base interactions energy: -405.238
where: short stacking energy: -160.731
Base-Backbone interact. energy: -0.122
local terms energy: -149.020442
where:
bonds (distance) C4'-P energy: -20.623
bonds (distance) P-C4' energy: -26.021
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -47.589
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: 2
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -544.105455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.105455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.340856 (E_RNA)
where:
Base-Base interactions energy: -403.331
where: short stacking energy: -154.238
Base-Backbone interact. energy: -0.323
local terms energy: -140.686075
where:
bonds (distance) C4'-P energy: -17.332
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -47.196
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: 1
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -549.468373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.468373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.819229 (E_RNA)
where:
Base-Base interactions energy: -402.125
where: short stacking energy: -156.421
Base-Backbone interact. energy: -0.460
local terms energy: -147.609075
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -45.190
Dist. restrs. and SS energy: 0.351 (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: 5
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -462.439890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.439890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.924027 (E_RNA)
where:
Base-Base interactions energy: -347.089
where: short stacking energy: -129.317
Base-Backbone interact. energy: -0.570
local terms energy: -116.264760
where:
bonds (distance) C4'-P energy: -19.793
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -15.891
tors. eta vs tors. theta energy: -33.941
Dist. restrs. and SS energy: 1.484 (S_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: -528.876039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.876039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.158473 (E_RNA)
where:
Base-Base interactions energy: -381.174
where: short stacking energy: -147.528
Base-Backbone interact. energy: -0.009
local terms energy: -148.730888
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -29.421
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -43.663
Dist. restrs. and SS energy: 0.282 (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: 9
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -454.788933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.788933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.816415 (E_RNA)
where:
Base-Base interactions energy: -352.567
where: short stacking energy: -120.437
Base-Backbone interact. energy: -0.124
local terms energy: -104.125897
where:
bonds (distance) C4'-P energy: -17.037
bonds (distance) P-C4' energy: -17.396
flat angles C4'-P-C4' energy: -24.055
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -31.221
Dist. restrs. and SS energy: 2.027 (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: 6
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -592.142436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.142436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.455315 (E_RNA)
where:
Base-Base interactions energy: -425.917
where: short stacking energy: -169.453
Base-Backbone interact. energy: -0.123
local terms energy: -166.415387
where:
bonds (distance) C4'-P energy: -28.843
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -36.141
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -48.221
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: 2, replica: 7
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -577.973300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.973300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.149396 (E_RNA)
where:
Base-Base interactions energy: -415.461
where: short stacking energy: -162.468
Base-Backbone interact. energy: -0.265
local terms energy: -162.422974
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -24.825
tors. eta vs tors. theta energy: -49.779
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: 3, replica: 10
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -575.240319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.240319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.381475 (E_RNA)
where:
Base-Base interactions energy: -413.472
where: short stacking energy: -163.655
Base-Backbone interact. energy: -0.000
local terms energy: -161.909347
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -25.383
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -47.516
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: 4
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -568.272912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.272912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.375363 (E_RNA)
where:
Base-Base interactions energy: -417.615
where: short stacking energy: -169.964
Base-Backbone interact. energy: -0.006
local terms energy: -150.755006
where:
bonds (distance) C4'-P energy: -23.933
bonds (distance) P-C4' energy: -18.947
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -48.803
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: 8
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -556.615090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.615090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.044520 (E_RNA)
where:
Base-Base interactions energy: -409.083
where: short stacking energy: -158.977
Base-Backbone interact. energy: -0.005
local terms energy: -148.924375
where:
bonds (distance) C4'-P energy: -28.617
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -48.071
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -543.403670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.403670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.808734 (E_RNA)
where:
Base-Base interactions energy: -400.423
where: short stacking energy: -153.398
Base-Backbone interact. energy: -0.010
local terms energy: -143.375832
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -27.572
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -45.915
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: 7, replica: 1
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -542.396269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.859003 (E_RNA)
where:
Base-Base interactions energy: -395.059
where: short stacking energy: -148.914
Base-Backbone interact. energy: -0.012
local terms energy: -149.797703
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -43.229
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -533.934900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.934900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.557409 (E_RNA)
where:
Base-Base interactions energy: -394.410
where: short stacking energy: -157.564
Base-Backbone interact. energy: -0.019
local terms energy: -140.128229
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -23.690
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -44.409
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: 9, replica: 5
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -452.790258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.790258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.599706 (E_RNA)
where:
Base-Base interactions energy: -339.387
where: short stacking energy: -117.998
Base-Backbone interact. energy: -0.845
local terms energy: -113.367452
where:
bonds (distance) C4'-P energy: -17.786
bonds (distance) P-C4' energy: -22.432
flat angles C4'-P-C4' energy: -23.906
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -30.344
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: 10, replica: 9
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -460.681611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.681611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.169874 (E_RNA)
where:
Base-Base interactions energy: -351.810
where: short stacking energy: -123.761
Base-Backbone interact. energy: 0.207
local terms energy: -109.567009
where:
bonds (distance) C4'-P energy: -18.765
bonds (distance) P-C4' energy: -8.795
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -36.629
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: 1, replica: 6
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -598.088082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.088082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.445734 (E_RNA)
where:
Base-Base interactions energy: -430.845
where: short stacking energy: -166.964
Base-Backbone interact. energy: -0.452
local terms energy: -167.148659
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -49.247
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: 2, replica: 7
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -593.013218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.013218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.108530 (E_RNA)
where:
Base-Base interactions energy: -434.204
where: short stacking energy: -170.490
Base-Backbone interact. energy: -0.098
local terms energy: -158.807119
where:
bonds (distance) C4'-P energy: -21.721
bonds (distance) P-C4' energy: -28.222
flat angles C4'-P-C4' energy: -33.804
flat angles P-C4'-P energy: -26.951
tors. eta vs tors. theta energy: -48.108
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: 3, replica: 4
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -568.073290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.073290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.452239 (E_RNA)
where:
Base-Base interactions energy: -410.183
where: short stacking energy: -162.026
Base-Backbone interact. energy: -0.786
local terms energy: -157.482561
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -26.674
tors. eta vs tors. theta energy: -46.198
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: 10
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -563.162862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.162862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.356910 (E_RNA)
where:
Base-Base interactions energy: -415.202
where: short stacking energy: -161.625
Base-Backbone interact. energy: -0.346
local terms energy: -147.808922
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -24.185
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -48.072
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: 5, replica: 2
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -552.875270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.875270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.167307 (E_RNA)
where:
Base-Base interactions energy: -402.480
where: short stacking energy: -151.017
Base-Backbone interact. energy: -0.282
local terms energy: -150.405172
where:
bonds (distance) C4'-P energy: -24.386
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -45.800
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: 8
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -547.674417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.674417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.981234 (E_RNA)
where:
Base-Base interactions energy: -408.954
where: short stacking energy: -163.225
Base-Backbone interact. energy: 0.567
local terms energy: -139.595044
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -16.082
tors. eta vs tors. theta energy: -45.991
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: 7, replica: 1
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -534.228380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.228380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.446206 (E_RNA)
where:
Base-Base interactions energy: -393.557
where: short stacking energy: -157.773
Base-Backbone interact. energy: -0.282
local terms energy: -140.606471
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -18.107
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -45.885
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: 3
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -526.512105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.512105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.145032 (E_RNA)
where:
Base-Base interactions energy: -390.920
where: short stacking energy: -151.431
Base-Backbone interact. energy: -0.576
local terms energy: -135.648836
where:
bonds (distance) C4'-P energy: -19.543
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -28.440
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -41.313
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: 9, replica: 9
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -478.795932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.795932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.239523 (E_RNA)
where:
Base-Base interactions energy: -357.638
where: short stacking energy: -128.076
Base-Backbone interact. energy: 0.552
local terms energy: -123.153724
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -30.398
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -464.034708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.034708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.468292 (E_RNA)
where:
Base-Base interactions energy: -350.778
where: short stacking energy: -126.657
Base-Backbone interact. energy: 4.986
local terms energy: -121.676544
where:
bonds (distance) C4'-P energy: -15.577
bonds (distance) P-C4' energy: -23.463
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -34.499
Dist. restrs. and SS energy: 3.434 (S_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: 125
Temperature: 0.900000
Total energy: -588.534816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.534816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.832004 (E_RNA)
where:
Base-Base interactions energy: -429.300
where: short stacking energy: -174.135
Base-Backbone interact. energy: -0.001
local terms energy: -159.670285
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -23.334
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -48.879
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -577.259077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.259077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.437801 (E_RNA)
where:
Base-Base interactions energy: -415.849
where: short stacking energy: -162.075
Base-Backbone interact. energy: -0.159
local terms energy: -161.615849
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -34.487
flat angles P-C4'-P energy: -28.722
tors. eta vs tors. theta energy: -44.103
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -568.366685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.922506 (E_RNA)
where:
Base-Base interactions energy: -407.526
where: short stacking energy: -163.865
Base-Backbone interact. energy: -0.002
local terms energy: -161.393783
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -46.813
Dist. restrs. and SS energy: 0.556 (S_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: 125
Temperature: 1.050000
Total energy: -559.685944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.685944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.931902 (E_RNA)
where:
Base-Base interactions energy: -411.161
where: short stacking energy: -160.669
Base-Backbone interact. energy: -0.002
local terms energy: -148.838514
where:
bonds (distance) C4'-P energy: -26.850
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -45.952
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -558.869985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.305087 (E_RNA)
where:
Base-Base interactions energy: -407.992
where: short stacking energy: -154.849
Base-Backbone interact. energy: 0.102
local terms energy: -151.415092
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -25.644
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -47.053
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: 6, replica: 8
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -553.731217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.731217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.444131 (E_RNA)
where:
Base-Base interactions energy: -411.964
where: short stacking energy: -158.720
Base-Backbone interact. energy: -0.091
local terms energy: -142.389343
where:
bonds (distance) C4'-P energy: -15.917
bonds (distance) P-C4' energy: -25.207
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -25.597
tors. eta vs tors. theta energy: -43.632
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: 7, replica: 1
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -533.435563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.435563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.047254 (E_RNA)
where:
Base-Base interactions energy: -385.418
where: short stacking energy: -153.099
Base-Backbone interact. energy: -0.575
local terms energy: -148.054503
where:
bonds (distance) C4'-P energy: -23.314
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -44.977
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: 8, replica: 3
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -541.663903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.663903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.897502 (E_RNA)
where:
Base-Base interactions energy: -393.267
where: short stacking energy: -148.718
Base-Backbone interact. energy: -0.247
local terms energy: -148.383928
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -27.136
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -46.626
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: 9, replica: 9
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -478.906140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.906140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.405882 (E_RNA)
where:
Base-Base interactions energy: -358.042
where: short stacking energy: -125.080
Base-Backbone interact. energy: 0.485
local terms energy: -121.849539
where:
bonds (distance) C4'-P energy: -25.092
bonds (distance) P-C4' energy: -16.828
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -33.653
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: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -456.262689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.262689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.231883 (E_RNA)
where:
Base-Base interactions energy: -344.720
where: short stacking energy: -121.581
Base-Backbone interact. energy: -1.318
local terms energy: -112.194629
where:
bonds (distance) C4'-P energy: -13.715
bonds (distance) P-C4' energy: -20.588
flat angles C4'-P-C4' energy: -27.169
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -32.345
Dist. restrs. and SS energy: 1.969 (S_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: 126
Temperature: 0.900000
Total energy: -585.052857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.052857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.169877 (E_RNA)
where:
Base-Base interactions energy: -419.676
where: short stacking energy: -166.054
Base-Backbone interact. energy: -0.582
local terms energy: -165.548960
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -35.289
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -47.579
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -586.440278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.440278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.575396 (E_RNA)
where:
Base-Base interactions energy: -433.649
where: short stacking energy: -171.652
Base-Backbone interact. energy: -0.001
local terms energy: -153.658885
where:
bonds (distance) C4'-P energy: -28.687
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -46.115
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -553.013853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.013853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.106384 (E_RNA)
where:
Base-Base interactions energy: -400.799
where: short stacking energy: -158.452
Base-Backbone interact. energy: -0.070
local terms energy: -152.253653
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -31.723
flat angles P-C4'-P energy: -21.807
tors. eta vs tors. theta energy: -45.111
Dist. restrs. and SS energy: 0.093 (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: 4
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -562.676484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.676484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.865799 (E_RNA)
where:
Base-Base interactions energy: -407.525
where: short stacking energy: -161.533
Base-Backbone interact. energy: -0.899
local terms energy: -154.442410
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -559.649613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.649613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.078018 (E_RNA)
where:
Base-Base interactions energy: -411.861
where: short stacking energy: -161.553
Base-Backbone interact. energy: -0.018
local terms energy: -148.198857
where:
bonds (distance) C4'-P energy: -19.909
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -49.534
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: 6, replica: 10
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -545.389551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.389551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.518102 (E_RNA)
where:
Base-Base interactions energy: -407.549
where: short stacking energy: -161.664
Base-Backbone interact. energy: -0.001
local terms energy: -137.968478
where:
bonds (distance) C4'-P energy: -14.585
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -31.926
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -47.941
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: 3
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -538.780320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.780320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.157885 (E_RNA)
where:
Base-Base interactions energy: -388.445
where: short stacking energy: -158.351
Base-Backbone interact. energy: -0.191
local terms energy: -150.521478
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -45.079
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: 1
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -554.086423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.086423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.291303 (E_RNA)
where:
Base-Base interactions energy: -402.780
where: short stacking energy: -157.315
Base-Backbone interact. energy: -0.045
local terms energy: -151.466158
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -47.686
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -457.423784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.423784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.708893 (E_RNA)
where:
Base-Base interactions energy: -340.357
where: short stacking energy: -130.793
Base-Backbone interact. energy: 0.950
local terms energy: -119.301581
where:
bonds (distance) C4'-P energy: -17.081
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -18.037
tors. eta vs tors. theta energy: -34.496
Dist. restrs. and SS energy: 1.285 (S_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: 126
Temperature: 1.350000
Total energy: -433.830331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.830331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.589045 (E_RNA)
where:
Base-Base interactions energy: -322.053
where: short stacking energy: -118.909
Base-Backbone interact. energy: -0.306
local terms energy: -117.230024
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -21.380
flat angles C4'-P-C4' energy: -25.140
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -30.546
Dist. restrs. and SS energy: 5.759 (S_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: 127
Temperature: 0.900000
Total energy: -590.320732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.320732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.434683 (E_RNA)
where:
Base-Base interactions energy: -429.436
where: short stacking energy: -168.474
Base-Backbone interact. energy: -0.004
local terms energy: -162.524316
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -20.332
tors. eta vs tors. theta energy: -52.829
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -578.874670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.874670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.306100 (E_RNA)
where:
Base-Base interactions energy: -416.970
where: short stacking energy: -165.787
Base-Backbone interact. energy: -0.006
local terms energy: -162.378489
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -48.394
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -560.055477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.055477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.529072 (E_RNA)
where:
Base-Base interactions energy: -409.897
where: short stacking energy: -161.882
Base-Backbone interact. energy: -0.055
local terms energy: -150.576583
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -43.751
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: 4, replica: 8
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -559.715877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.715877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.813977 (E_RNA)
where:
Base-Base interactions energy: -409.472
where: short stacking energy: -156.948
Base-Backbone interact. energy: -0.001
local terms energy: -150.341086
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -45.867
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: 5, replica: 4
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -551.395790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.395790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.024612 (E_RNA)
where:
Base-Base interactions energy: -397.282
where: short stacking energy: -154.166
Base-Backbone interact. energy: -0.003
local terms energy: -154.739762
where:
bonds (distance) C4'-P energy: -29.035
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -28.749
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -43.311
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: 6, replica: 3
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -543.501720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.501720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.705290 (E_RNA)
where:
Base-Base interactions energy: -399.780
where: short stacking energy: -152.453
Base-Backbone interact. energy: -0.163
local terms energy: -143.762097
where:
bonds (distance) C4'-P energy: -23.097
bonds (distance) P-C4' energy: -22.779
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -47.707
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: 10
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -553.735564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.735564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.953209 (E_RNA)
where:
Base-Base interactions energy: -404.281
where: short stacking energy: -159.066
Base-Backbone interact. energy: -0.002
local terms energy: -149.669790
where:
bonds (distance) C4'-P energy: -18.651
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -47.798
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -534.569898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.569898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.638491 (E_RNA)
where:
Base-Base interactions energy: -389.794
where: short stacking energy: -148.854
Base-Backbone interact. energy: 0.757
local terms energy: -145.602189
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -43.480
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -457.510838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.510838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.603516 (E_RNA)
where:
Base-Base interactions energy: -336.012
where: short stacking energy: -124.313
Base-Backbone interact. energy: -0.278
local terms energy: -125.313709
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -21.853
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -35.270
Dist. restrs. and SS energy: 4.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -439.998155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.998155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.192767 (E_RNA)
where:
Base-Base interactions energy: -329.359
where: short stacking energy: -118.503
Base-Backbone interact. energy: -0.593
local terms energy: -111.240833
where:
bonds (distance) C4'-P energy: -21.001
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: -30.801
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: 1, replica: 7
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -585.183160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.183160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.521678 (E_RNA)
where:
Base-Base interactions energy: -431.421
where: short stacking energy: -173.453
Base-Backbone interact. energy: -0.008
local terms energy: -154.092829
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -23.582
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -25.173
tors. eta vs tors. theta energy: -48.777
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: 2, replica: 6
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -584.974177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.974177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.039016 (E_RNA)
where:
Base-Base interactions energy: -415.925
where: short stacking energy: -164.843
Base-Backbone interact. energy: -0.019
local terms energy: -169.718564
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -32.609
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -26.773
tors. eta vs tors. theta energy: -48.811
Dist. restrs. and SS energy: 0.065 (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: 8
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -580.227868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.227868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.541229 (E_RNA)
where:
Base-Base interactions energy: -418.532
where: short stacking energy: -163.887
Base-Backbone interact. energy: -0.071
local terms energy: -161.938371
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -30.252
flat angles C4'-P-C4' energy: -32.092
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -47.585
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: 2
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -555.821244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.821244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.165273 (E_RNA)
where:
Base-Base interactions energy: -397.504
where: short stacking energy: -156.427
Base-Backbone interact. energy: -0.234
local terms energy: -158.427316
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -33.725
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -47.349
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: 4
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -563.531641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.531641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.022894 (E_RNA)
where:
Base-Base interactions energy: -412.744
where: short stacking energy: -162.635
Base-Backbone interact. energy: -0.089
local terms energy: -151.190259
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -24.682
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -48.164
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: 3
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -546.012809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.012809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.498540 (E_RNA)
where:
Base-Base interactions energy: -400.830
where: short stacking energy: -149.754
Base-Backbone interact. energy: -0.003
local terms energy: -145.665317
where:
bonds (distance) C4'-P energy: -18.923
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -43.662
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: 1
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -542.706163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.706163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.907618 (E_RNA)
where:
Base-Base interactions energy: -398.789
where: short stacking energy: -150.466
Base-Backbone interact. energy: -0.285
local terms energy: -143.833164
where:
bonds (distance) C4'-P energy: -21.082
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -27.095
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -43.210
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: 10
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -543.074967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.074967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.367911 (E_RNA)
where:
Base-Base interactions energy: -398.656
where: short stacking energy: -151.782
Base-Backbone interact. energy: -0.007
local terms energy: -144.751844
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -18.869
tors. eta vs tors. theta energy: -43.945
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -457.989517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.989517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.899209 (E_RNA)
where:
Base-Base interactions energy: -347.181
where: short stacking energy: -134.483
Base-Backbone interact. energy: 2.448
local terms energy: -114.165759
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -23.888
flat angles C4'-P-C4' energy: -22.143
flat angles P-C4'-P energy: -14.673
tors. eta vs tors. theta energy: -30.842
Dist. restrs. and SS energy: 0.910 (S_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: 128
Temperature: 1.350000
Total energy: -469.590665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.590665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.383842 (E_RNA)
where:
Base-Base interactions energy: -341.337
where: short stacking energy: -123.365
Base-Backbone interact. energy: 3.092
local terms energy: -133.138706
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -30.483
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -34.441
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -587.968676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.968676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.218949 (E_RNA)
where:
Base-Base interactions energy: -433.710
where: short stacking energy: -171.472
Base-Backbone interact. energy: -0.001
local terms energy: -154.507989
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -48.044
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: 8
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -578.112371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.112371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.313649 (E_RNA)
where:
Base-Base interactions energy: -422.691
where: short stacking energy: -168.402
Base-Backbone interact. energy: -0.005
local terms energy: -156.172799
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -566.186902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.186902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.384934 (E_RNA)
where:
Base-Base interactions energy: -409.313
where: short stacking energy: -160.952
Base-Backbone interact. energy: -0.008
local terms energy: -157.747138
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -34.371
flat angles C4'-P-C4' energy: -30.374
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -46.341
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -572.403385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.403385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.585473 (E_RNA)
where:
Base-Base interactions energy: -419.400
where: short stacking energy: -165.131
Base-Backbone interact. energy: 0.552
local terms energy: -153.737505
where:
bonds (distance) C4'-P energy: -22.036
bonds (distance) P-C4' energy: -30.115
flat angles C4'-P-C4' energy: -33.901
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -46.559
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -557.260913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.260913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.602013 (E_RNA)
where:
Base-Base interactions energy: -400.247
where: short stacking energy: -155.281
Base-Backbone interact. energy: -0.134
local terms energy: -157.221040
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -45.910
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: 1
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -547.887771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.887771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.975872 (E_RNA)
where:
Base-Base interactions energy: -403.594
where: short stacking energy: -159.597
Base-Backbone interact. energy: -0.031
local terms energy: -144.351014
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -25.952
flat angles C4'-P-C4' energy: -31.220
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -537.689755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.689755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.135390 (E_RNA)
where:
Base-Base interactions energy: -397.772
where: short stacking energy: -163.174
Base-Backbone interact. energy: -0.002
local terms energy: -140.361042
where:
bonds (distance) C4'-P energy: -20.983
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -19.992
tors. eta vs tors. theta energy: -45.784
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: 8, replica: 10
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -523.756278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.756278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.332863 (E_RNA)
where:
Base-Base interactions energy: -394.374
where: short stacking energy: -150.798
Base-Backbone interact. energy: -0.123
local terms energy: -132.003609
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -15.637
tors. eta vs tors. theta energy: -43.182
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -470.454362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.454362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.456200 (E_RNA)
where:
Base-Base interactions energy: -338.923
where: short stacking energy: -122.352
Base-Backbone interact. energy: 0.445
local terms energy: -132.978323
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -23.928
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -30.853
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -447.774132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.011724 (E_RNA)
where:
Base-Base interactions energy: -321.255
where: short stacking energy: -119.751
Base-Backbone interact. energy: -0.198
local terms energy: -129.559691
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -30.602
Dist. restrs. and SS energy: 3.238 (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: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -597.749657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.749657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.825283 (E_RNA)
where:
Base-Base interactions energy: -427.673
where: short stacking energy: -170.655
Base-Backbone interact. energy: -0.001
local terms energy: -170.304810
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -46.992
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -569.899726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.899726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.060373 (E_RNA)
where:
Base-Base interactions energy: -408.891
where: short stacking energy: -160.893
Base-Backbone interact. energy: -0.315
local terms energy: -160.854285
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -46.799
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: 3, replica: 4
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -569.940388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.940388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.306217 (E_RNA)
where:
Base-Base interactions energy: -414.312
where: short stacking energy: -160.873
Base-Backbone interact. energy: -0.002
local terms energy: -155.992799
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -21.396
tors. eta vs tors. theta energy: -48.275
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: 6
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -559.811166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.811166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.009091 (E_RNA)
where:
Base-Base interactions energy: -416.153
where: short stacking energy: -165.422
Base-Backbone interact. energy: -0.003
local terms energy: -144.009804
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -24.386
flat angles C4'-P-C4' energy: -23.613
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.198 (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: 1
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -553.237938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.237938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.732934 (E_RNA)
where:
Base-Base interactions energy: -407.618
where: short stacking energy: -160.660
Base-Backbone interact. energy: -0.008
local terms energy: -146.106215
where:
bonds (distance) C4'-P energy: -21.675
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -46.857
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: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -539.392222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.392222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.837937 (E_RNA)
where:
Base-Base interactions energy: -400.179
where: short stacking energy: -155.931
Base-Backbone interact. energy: -0.003
local terms energy: -139.655883
where:
bonds (distance) C4'-P energy: -12.933
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -45.538
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: 7, replica: 10
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -540.659541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.659541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.065845 (E_RNA)
where:
Base-Base interactions energy: -400.143
where: short stacking energy: -159.168
Base-Backbone interact. energy: -0.575
local terms energy: -140.474137
where:
bonds (distance) C4'-P energy: -20.080
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -536.819442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.819442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.563454 (E_RNA)
where:
Base-Base interactions energy: -396.278
where: short stacking energy: -153.214
Base-Backbone interact. energy: -0.411
local terms energy: -140.874162
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -27.169
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -48.621
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: 9, replica: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -467.968787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.968787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.839326 (E_RNA)
where:
Base-Base interactions energy: -349.313
where: short stacking energy: -117.858
Base-Backbone interact. energy: -0.484
local terms energy: -119.043007
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -24.252
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -13.375
tors. eta vs tors. theta energy: -28.107
Dist. restrs. and SS energy: 0.871 (S_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: 130
Temperature: 1.350000
Total energy: -418.841027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.841027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.644723 (E_RNA)
where:
Base-Base interactions energy: -314.160
where: short stacking energy: -106.680
Base-Backbone interact. energy: -0.746
local terms energy: -107.739225
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -21.470
flat angles C4'-P-C4' energy: -24.902
flat angles P-C4'-P energy: -10.059
tors. eta vs tors. theta energy: -27.786
Dist. restrs. and SS energy: 3.804 (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: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -590.385554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.454262 (E_RNA)
where:
Base-Base interactions energy: -434.714
where: short stacking energy: -170.600
Base-Backbone interact. energy: -0.004
local terms energy: -155.735589
where:
bonds (distance) C4'-P energy: -27.561
bonds (distance) P-C4' energy: -23.554
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -48.599
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: 8
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -583.637211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.637211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.793122 (E_RNA)
where:
Base-Base interactions energy: -430.509
where: short stacking energy: -165.150
Base-Backbone interact. energy: -0.001
local terms energy: -153.283137
where:
bonds (distance) C4'-P energy: -21.592
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -49.595
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: 3, replica: 4
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -579.755561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.755561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.843030 (E_RNA)
where:
Base-Base interactions energy: -424.732
where: short stacking energy: -163.833
Base-Backbone interact. energy: -0.001
local terms energy: -155.109632
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -26.362
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -24.935
tors. eta vs tors. theta energy: -47.986
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -559.897893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.897893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.053221 (E_RNA)
where:
Base-Base interactions energy: -409.086
where: short stacking energy: -149.233
Base-Backbone interact. energy: -0.202
local terms energy: -150.765335
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -22.602
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -42.585
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: 6
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -553.806836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.806836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.977573 (E_RNA)
where:
Base-Base interactions energy: -408.416
where: short stacking energy: -163.117
Base-Backbone interact. energy: -0.042
local terms energy: -146.130198
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -23.317
tors. eta vs tors. theta energy: -47.450
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -565.553488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.816443 (E_RNA)
where:
Base-Base interactions energy: -408.777
where: short stacking energy: -160.777
Base-Backbone interact. energy: -0.003
local terms energy: -157.036807
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -46.936
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: 7, replica: 2
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -545.809246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.809246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.050994 (E_RNA)
where:
Base-Base interactions energy: -400.457
where: short stacking energy: -158.872
Base-Backbone interact. energy: -0.005
local terms energy: -145.589799
where:
bonds (distance) C4'-P energy: -30.028
bonds (distance) P-C4' energy: -19.581
flat angles C4'-P-C4' energy: -28.765
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -46.176
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: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -544.721842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.721842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.975153 (E_RNA)
where:
Base-Base interactions energy: -408.172
where: short stacking energy: -158.308
Base-Backbone interact. energy: -0.087
local terms energy: -136.716124
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -34.152
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -44.014
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: 5
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -470.011595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.011595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.234507 (E_RNA)
where:
Base-Base interactions energy: -343.144
where: short stacking energy: -134.014
Base-Backbone interact. energy: -0.026
local terms energy: -130.064791
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -20.889
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -34.986
Dist. restrs. and SS energy: 3.223 (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: 9
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -441.270811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.270811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.633112 (E_RNA)
where:
Base-Base interactions energy: -324.516
where: short stacking energy: -121.038
Base-Backbone interact. energy: 2.167
local terms energy: -120.284223
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -24.968
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -28.224
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: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -587.591214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.591214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.673528 (E_RNA)
where:
Base-Base interactions energy: -424.377
where: short stacking energy: -166.438
Base-Backbone interact. energy: -0.001
local terms energy: -163.295018
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -49.042
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: 8
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -589.226737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.226737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.404452 (E_RNA)
where:
Base-Base interactions energy: -432.993
where: short stacking energy: -170.932
Base-Backbone interact. energy: -0.702
local terms energy: -156.100779
where:
bonds (distance) C4'-P energy: -25.317
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -49.761
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -564.352158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.352158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.550860 (E_RNA)
where:
Base-Base interactions energy: -420.565
where: short stacking energy: -161.929
Base-Backbone interact. energy: -0.009
local terms energy: -143.976944
where:
bonds (distance) C4'-P energy: -20.857
bonds (distance) P-C4' energy: -25.191
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -47.770
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: 4, replica: 4
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -567.676757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.676757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.763511 (E_RNA)
where:
Base-Base interactions energy: -418.588
where: short stacking energy: -166.727
Base-Backbone interact. energy: -0.002
local terms energy: -149.174017
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -31.337
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -559.898383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.214684 (E_RNA)
where:
Base-Base interactions energy: -409.943
where: short stacking energy: -161.078
Base-Backbone interact. energy: -0.007
local terms energy: -150.264358
where:
bonds (distance) C4'-P energy: -24.088
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -20.460
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -49.750
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: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -548.381069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.381069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.594639 (E_RNA)
where:
Base-Base interactions energy: -396.874
where: short stacking energy: -149.815
Base-Backbone interact. energy: -0.127
local terms energy: -151.593610
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -46.598
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: 7, replica: 3
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -519.631920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.631920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.982909 (E_RNA)
where:
Base-Base interactions energy: -383.193
where: short stacking energy: -156.364
Base-Backbone interact. energy: -0.579
local terms energy: -136.211216
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -44.229
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: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -531.855351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.855351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.237124 (E_RNA)
where:
Base-Base interactions energy: -381.101
where: short stacking energy: -147.082
Base-Backbone interact. energy: -0.014
local terms energy: -151.122201
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -30.201
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -45.828
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: 9, replica: 9
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -437.890060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.890060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.708211 (E_RNA)
where:
Base-Base interactions energy: -332.268
where: short stacking energy: -111.748
Base-Backbone interact. energy: -0.654
local terms energy: -109.785888
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -18.010
flat angles C4'-P-C4' energy: -20.788
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -32.787
Dist. restrs. and SS energy: 4.818 (S_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: 132
Temperature: 1.350000
Total energy: -437.236431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.708638 (E_RNA)
where:
Base-Base interactions energy: -323.440
where: short stacking energy: -111.938
Base-Backbone interact. energy: -0.169
local terms energy: -115.099128
where:
bonds (distance) C4'-P energy: -19.609
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -25.916
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -28.189
Dist. restrs. and SS energy: 1.472 (S_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: -587.649276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.649276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.898393 (E_RNA)
where:
Base-Base interactions energy: -430.917
where: short stacking energy: -172.172
Base-Backbone interact. energy: -0.001
local terms energy: -156.979978
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -25.052
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -47.488
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: 8
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -587.333883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.333883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.668585 (E_RNA)
where:
Base-Base interactions energy: -420.788
where: short stacking energy: -167.893
Base-Backbone interact. energy: -0.529
local terms energy: -166.351458
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -27.347
tors. eta vs tors. theta energy: -48.619
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: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -573.887041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.887041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.164267 (E_RNA)
where:
Base-Base interactions energy: -419.003
where: short stacking energy: -156.128
Base-Backbone interact. energy: -0.007
local terms energy: -155.154284
where:
bonds (distance) C4'-P energy: -22.043
bonds (distance) P-C4' energy: -27.834
flat angles C4'-P-C4' energy: -30.668
flat angles P-C4'-P energy: -27.027
tors. eta vs tors. theta energy: -47.582
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: 4, replica: 4
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -566.170957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.170957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.563165 (E_RNA)
where:
Base-Base interactions energy: -404.018
where: short stacking energy: -158.794
Base-Backbone interact. energy: -0.004
local terms energy: -162.541918
where:
bonds (distance) C4'-P energy: -29.707
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -44.101
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: 5, replica: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -552.985216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.985216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.021775 (E_RNA)
where:
Base-Base interactions energy: -404.147
where: short stacking energy: -159.401
Base-Backbone interact. energy: -0.003
local terms energy: -149.119906
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -32.253
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.037 (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: 133
Temperature: 1.150000
Total energy: -561.703586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.703586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.807190 (E_RNA)
where:
Base-Base interactions energy: -395.198
where: short stacking energy: -157.070
Base-Backbone interact. energy: -0.643
local terms energy: -167.373972
where:
bonds (distance) C4'-P energy: -30.723
bonds (distance) P-C4' energy: -31.829
flat angles C4'-P-C4' energy: -35.185
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -48.084
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -532.228903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.228903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.464536 (E_RNA)
where:
Base-Base interactions energy: -395.328
where: short stacking energy: -152.165
Base-Backbone interact. energy: -0.001
local terms energy: -137.135537
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -522.395871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.395871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.617920 (E_RNA)
where:
Base-Base interactions energy: -382.082
where: short stacking energy: -145.041
Base-Backbone interact. energy: -0.073
local terms energy: -140.462554
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -23.835
flat angles P-C4'-P energy: -17.720
tors. eta vs tors. theta energy: -43.105
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: 9, replica: 9
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -456.683590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.683590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.234640 (E_RNA)
where:
Base-Base interactions energy: -339.181
where: short stacking energy: -124.455
Base-Backbone interact. energy: -0.185
local terms energy: -117.868561
where:
bonds (distance) C4'-P energy: -12.601
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -33.600
Dist. restrs. and SS energy: 0.551 (S_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: 133
Temperature: 1.350000
Total energy: -453.275835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.275835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.319393 (E_RNA)
where:
Base-Base interactions energy: -350.063
where: short stacking energy: -133.630
Base-Backbone interact. energy: 4.953
local terms energy: -109.208897
where:
bonds (distance) C4'-P energy: -15.841
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -18.678
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -30.670
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -593.856153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.856153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.869340 (E_RNA)
where:
Base-Base interactions energy: -427.556
where: short stacking energy: -169.999
Base-Backbone interact. energy: -0.003
local terms energy: -166.310929
where:
bonds (distance) C4'-P energy: -30.710
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -32.914
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -51.018
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -582.960917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.960917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.799258 (E_RNA)
where:
Base-Base interactions energy: -424.892
where: short stacking energy: -167.878
Base-Backbone interact. energy: -0.002
local terms energy: -159.211316
where:
bonds (distance) C4'-P energy: -23.272
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -34.741
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -50.298
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -570.848813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.848813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.220332 (E_RNA)
where:
Base-Base interactions energy: -413.226
where: short stacking energy: -166.510
Base-Backbone interact. energy: -0.159
local terms energy: -157.835423
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -28.428
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -49.582
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: 4, replica: 4
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -563.686902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.686902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.880057 (E_RNA)
where:
Base-Base interactions energy: -408.375
where: short stacking energy: -160.757
Base-Backbone interact. energy: -0.001
local terms energy: -155.503979
where:
bonds (distance) C4'-P energy: -30.244
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -47.582
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: 6
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -568.288627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.288627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.517855 (E_RNA)
where:
Base-Base interactions energy: -417.059
where: short stacking energy: -169.239
Base-Backbone interact. energy: -0.067
local terms energy: -151.392469
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -49.368
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: 6, replica: 10
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -552.670869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.670869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.614713 (E_RNA)
where:
Base-Base interactions energy: -402.163
where: short stacking energy: -160.584
Base-Backbone interact. energy: -0.019
local terms energy: -151.817840
where:
bonds (distance) C4'-P energy: -20.778
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 0.944 (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: 2
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -541.762344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.762344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.850689 (E_RNA)
where:
Base-Base interactions energy: -395.969
where: short stacking energy: -153.940
Base-Backbone interact. energy: -0.386
local terms energy: -145.495694
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -24.524
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -46.817
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: 8, replica: 3
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -536.220476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.516341 (E_RNA)
where:
Base-Base interactions energy: -400.608
where: short stacking energy: -161.415
Base-Backbone interact. energy: -0.004
local terms energy: -135.904503
where:
bonds (distance) C4'-P energy: -28.687
bonds (distance) P-C4' energy: -25.117
flat angles C4'-P-C4' energy: -22.834
flat angles P-C4'-P energy: -15.045
tors. eta vs tors. theta energy: -44.221
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: 9, replica: 5
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -479.399404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.399404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.195505 (E_RNA)
where:
Base-Base interactions energy: -349.515
where: short stacking energy: -134.099
Base-Backbone interact. energy: 2.037
local terms energy: -132.717272
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -35.033
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: 10, replica: 9
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -475.243413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.243413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.088918 (E_RNA)
where:
Base-Base interactions energy: -343.548
where: short stacking energy: -129.593
Base-Backbone interact. energy: -0.198
local terms energy: -132.343156
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -34.627
Dist. restrs. and SS energy: 0.846 (S_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: -602.899157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.899157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.988212 (E_RNA)
where:
Base-Base interactions energy: -431.485
where: short stacking energy: -168.948
Base-Backbone interact. energy: -0.002
local terms energy: -172.078136
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -32.881
flat angles C4'-P-C4' energy: -36.243
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -49.853
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -583.879267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.879267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.453083 (E_RNA)
where:
Base-Base interactions energy: -429.617
where: short stacking energy: -169.534
Base-Backbone interact. energy: -0.212
local terms energy: -154.623833
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -30.894
flat angles P-C4'-P energy: -26.466
tors. eta vs tors. theta energy: -46.157
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: 3, replica: 8
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -577.388398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.388398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.678825 (E_RNA)
where:
Base-Base interactions energy: -416.833
where: short stacking energy: -160.079
Base-Backbone interact. energy: -0.001
local terms energy: -160.845332
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -32.435
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -47.270
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: 6
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -563.901521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.901521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.565035 (E_RNA)
where:
Base-Base interactions energy: -405.412
where: short stacking energy: -151.909
Base-Backbone interact. energy: -0.589
local terms energy: -158.752046
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -33.022
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -46.211
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -548.099170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.099170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.765057 (E_RNA)
where:
Base-Base interactions energy: -404.085
where: short stacking energy: -156.866
Base-Backbone interact. energy: -0.005
local terms energy: -144.674499
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -16.766
tors. eta vs tors. theta energy: -44.700
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: 6, replica: 2
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -544.019946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.019946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.244351 (E_RNA)
where:
Base-Base interactions energy: -397.152
where: short stacking energy: -150.288
Base-Backbone interact. energy: -0.240
local terms energy: -146.852185
where:
bonds (distance) C4'-P energy: -18.989
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -29.168
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -43.731
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: 10
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -537.117254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.117254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.219064 (E_RNA)
where:
Base-Base interactions energy: -391.277
where: short stacking energy: -154.049
Base-Backbone interact. energy: -0.004
local terms energy: -147.681533
where:
bonds (distance) C4'-P energy: -28.995
bonds (distance) P-C4' energy: -20.223
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -526.216950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.514657 (E_RNA)
where:
Base-Base interactions energy: -388.013
where: short stacking energy: -148.813
Base-Backbone interact. energy: -0.043
local terms energy: -138.458064
where:
bonds (distance) C4'-P energy: -16.550
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -46.212
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: 5
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -471.385875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.385875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.887087 (E_RNA)
where:
Base-Base interactions energy: -353.565
where: short stacking energy: -137.227
Base-Backbone interact. energy: 1.624
local terms energy: -119.946293
where:
bonds (distance) C4'-P energy: -14.626
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -21.976
flat angles P-C4'-P energy: -17.126
tors. eta vs tors. theta energy: -36.791
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: 10, replica: 9
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -432.181113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.181113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.029684 (E_RNA)
where:
Base-Base interactions energy: -320.583
where: short stacking energy: -123.474
Base-Backbone interact. energy: -0.226
local terms energy: -114.220115
where:
bonds (distance) C4'-P energy: -17.344
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -11.442
tors. eta vs tors. theta energy: -32.879
Dist. restrs. and SS energy: 2.849 (S_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: -588.703427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.703427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.134258 (E_RNA)
where:
Base-Base interactions energy: -423.586
where: short stacking energy: -168.797
Base-Backbone interact. energy: -0.157
local terms energy: -165.391194
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -35.336
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -48.270
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: 2, replica: 1
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -581.631786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.631786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.692335 (E_RNA)
where:
Base-Base interactions energy: -419.997
where: short stacking energy: -161.056
Base-Backbone interact. energy: -0.122
local terms energy: -161.572960
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -35.080
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -585.697947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.954246 (E_RNA)
where:
Base-Base interactions energy: -427.068
where: short stacking energy: -172.535
Base-Backbone interact. energy: -0.009
local terms energy: -158.876812
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -25.899
tors. eta vs tors. theta energy: -48.765
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: 8
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -569.240874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.240874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.804205 (E_RNA)
where:
Base-Base interactions energy: -419.586
where: short stacking energy: -166.662
Base-Backbone interact. energy: -0.003
local terms energy: -151.166349
where:
bonds (distance) C4'-P energy: -24.101
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -47.658
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -558.475500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.475500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.603257 (E_RNA)
where:
Base-Base interactions energy: -409.222
where: short stacking energy: -162.310
Base-Backbone interact. energy: -0.001
local terms energy: -149.379265
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -25.060
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -45.888
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: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -548.815693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.815693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.339132 (E_RNA)
where:
Base-Base interactions energy: -399.605
where: short stacking energy: -153.921
Base-Backbone interact. energy: -0.008
local terms energy: -149.725801
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -44.071
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: 7, replica: 10
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -536.968153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.381958 (E_RNA)
where:
Base-Base interactions energy: -395.728
where: short stacking energy: -152.402
Base-Backbone interact. energy: -0.001
local terms energy: -141.905405
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -26.620
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -46.435
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -542.837607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.837607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.024863 (E_RNA)
where:
Base-Base interactions energy: -401.027
where: short stacking energy: -159.556
Base-Backbone interact. energy: -0.012
local terms energy: -141.986011
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -46.440
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: 5
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -481.869861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.869861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.241937 (E_RNA)
where:
Base-Base interactions energy: -359.767
where: short stacking energy: -132.780
Base-Backbone interact. energy: -0.163
local terms energy: -122.312450
where:
bonds (distance) C4'-P energy: -27.408
bonds (distance) P-C4' energy: -20.277
flat angles C4'-P-C4' energy: -22.494
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -36.685
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: 10, replica: 9
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -448.132397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.132397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.323546 (E_RNA)
where:
Base-Base interactions energy: -324.774
where: short stacking energy: -114.314
Base-Backbone interact. energy: -0.336
local terms energy: -125.212777
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -21.008
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -31.895
Dist. restrs. and SS energy: 2.191 (S_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: -583.526787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.526787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.691600 (E_RNA)
where:
Base-Base interactions energy: -418.855
where: short stacking energy: -165.234
Base-Backbone interact. energy: -0.050
local terms energy: -164.787297
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -48.269
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: 6
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -584.291219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.291219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.468733 (E_RNA)
where:
Base-Base interactions energy: -422.273
where: short stacking energy: -172.192
Base-Backbone interact. energy: -0.159
local terms energy: -162.036405
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -51.091
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: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -570.633649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.633649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.826400 (E_RNA)
where:
Base-Base interactions energy: -419.704
where: short stacking energy: -165.427
Base-Backbone interact. energy: -0.001
local terms energy: -151.121557
where:
bonds (distance) C4'-P energy: -21.867
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -50.848
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: 137
Temperature: 1.050000
Total energy: -562.986512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.986512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.740521 (E_RNA)
where:
Base-Base interactions energy: -412.818
where: short stacking energy: -167.325
Base-Backbone interact. energy: -0.001
local terms energy: -150.921115
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 0.754 (S_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: 137
Temperature: 1.100000
Total energy: -560.944239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.944239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.237726 (E_RNA)
where:
Base-Base interactions energy: -409.122
where: short stacking energy: -157.194
Base-Backbone interact. energy: -0.000
local terms energy: -152.114937
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -24.183
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -44.224
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: 6, replica: 4
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -562.207615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.405992 (E_RNA)
where:
Base-Base interactions energy: -408.455
where: short stacking energy: -161.509
Base-Backbone interact. energy: -0.197
local terms energy: -153.754390
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -47.184
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: 10
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -535.497151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.497151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.968836 (E_RNA)
where:
Base-Base interactions energy: -397.716
where: short stacking energy: -150.928
Base-Backbone interact. energy: -0.005
local terms energy: -138.526320
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -26.234
flat angles C4'-P-C4' energy: -19.936
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -44.965
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -532.675519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.675519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.235834 (E_RNA)
where:
Base-Base interactions energy: -397.498
where: short stacking energy: -155.812
Base-Backbone interact. energy: -0.038
local terms energy: -135.699179
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -25.737
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -42.373
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: 9, replica: 5
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -476.879347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.879347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.681282 (E_RNA)
where:
Base-Base interactions energy: -346.996
where: short stacking energy: -130.626
Base-Backbone interact. energy: -0.571
local terms energy: -130.114281
where:
bonds (distance) C4'-P energy: -18.869
bonds (distance) P-C4' energy: -22.759
flat angles C4'-P-C4' energy: -24.454
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -38.566
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: 10, replica: 9
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -422.470049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.470049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.820485 (E_RNA)
where:
Base-Base interactions energy: -302.866
where: short stacking energy: -109.290
Base-Backbone interact. energy: -0.651
local terms energy: -126.304041
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -11.981
tors. eta vs tors. theta energy: -32.700
Dist. restrs. and SS energy: 7.350 (S_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: 138
Temperature: 0.900000
Total energy: -593.574257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.574257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.608538 (E_RNA)
where:
Base-Base interactions energy: -429.323
where: short stacking energy: -172.161
Base-Backbone interact. energy: -0.000
local terms energy: -166.256536
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -35.581
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -46.915
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -584.260867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.418905 (E_RNA)
where:
Base-Base interactions energy: -425.338
where: short stacking energy: -162.987
Base-Backbone interact. energy: -0.024
local terms energy: -159.056708
where:
bonds (distance) C4'-P energy: -25.281
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -35.615
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -46.663
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: 1
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -572.854378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.854378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.930372 (E_RNA)
where:
Base-Base interactions energy: -419.781
where: short stacking energy: -167.294
Base-Backbone interact. energy: 1.161
local terms energy: -154.310712
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -46.585
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: 4, replica: 2
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -562.539157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.539157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.847836 (E_RNA)
where:
Base-Base interactions energy: -400.550
where: short stacking energy: -160.350
Base-Backbone interact. energy: -0.007
local terms energy: -162.291185
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -26.797
tors. eta vs tors. theta energy: -49.183
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: 5, replica: 4
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -556.993084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.993084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.191387 (E_RNA)
where:
Base-Base interactions energy: -401.509
where: short stacking energy: -154.919
Base-Backbone interact. energy: -0.042
local terms energy: -155.639779
where:
bonds (distance) C4'-P energy: -31.570
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -44.335
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: 6, replica: 8
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -554.864208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.864208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.023843 (E_RNA)
where:
Base-Base interactions energy: -406.756
where: short stacking energy: -161.526
Base-Backbone interact. energy: -0.003
local terms energy: -148.264861
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -20.828
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -47.824
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: 7, replica: 3
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -538.256166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.256166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.503916 (E_RNA)
where:
Base-Base interactions energy: -406.299
where: short stacking energy: -159.000
Base-Backbone interact. energy: -0.592
local terms energy: -131.613532
where:
bonds (distance) C4'-P energy: -16.012
bonds (distance) P-C4' energy: -20.203
flat angles C4'-P-C4' energy: -29.456
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -45.561
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: 10
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -533.782330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.782330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.007667 (E_RNA)
where:
Base-Base interactions energy: -396.508
where: short stacking energy: -149.169
Base-Backbone interact. energy: -0.326
local terms energy: -137.173143
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -43.467
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: 5
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -453.077106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.077106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.174215 (E_RNA)
where:
Base-Base interactions energy: -332.590
where: short stacking energy: -116.135
Base-Backbone interact. energy: 1.424
local terms energy: -123.008224
where:
bonds (distance) C4'-P energy: -24.726
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -24.594
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -34.234
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: 10, replica: 9
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -425.479420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.479420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.753467 (E_RNA)
where:
Base-Base interactions energy: -326.954
where: short stacking energy: -113.839
Base-Backbone interact. energy: 0.031
local terms energy: -98.830667
where:
bonds (distance) C4'-P energy: -21.444
bonds (distance) P-C4' energy: -6.297
flat angles C4'-P-C4' energy: -17.327
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -30.456
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: 1, replica: 6
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -593.002053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.002053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.114585 (E_RNA)
where:
Base-Base interactions energy: -425.505
where: short stacking energy: -171.589
Base-Backbone interact. energy: -0.165
local terms energy: -167.444807
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -25.768
tors. eta vs tors. theta energy: -50.833
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: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -580.663428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.663428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.087530 (E_RNA)
where:
Base-Base interactions energy: -416.489
where: short stacking energy: -165.269
Base-Backbone interact. energy: -0.218
local terms energy: -164.380019
where:
bonds (distance) C4'-P energy: -27.605
bonds (distance) P-C4' energy: -34.191
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -48.101
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: 7
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -574.852643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.852643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.126629 (E_RNA)
where:
Base-Base interactions energy: -409.578
where: short stacking energy: -158.701
Base-Backbone interact. energy: -0.161
local terms energy: -165.388194
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -47.810
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: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -562.786035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.786035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.025479 (E_RNA)
where:
Base-Base interactions energy: -405.518
where: short stacking energy: -161.826
Base-Backbone interact. energy: -0.158
local terms energy: -157.350066
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -42.897
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: 2
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -548.599464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.841211 (E_RNA)
where:
Base-Base interactions energy: -401.468
where: short stacking energy: -152.630
Base-Backbone interact. energy: -0.003
local terms energy: -147.370829
where:
bonds (distance) C4'-P energy: -26.818
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -19.522
tors. eta vs tors. theta energy: -45.315
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: 6, replica: 3
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -556.575188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.575188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.040179 (E_RNA)
where:
Base-Base interactions energy: -395.328
where: short stacking energy: -156.255
Base-Backbone interact. energy: -0.008
local terms energy: -161.704751
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -25.208
tors. eta vs tors. theta energy: -50.514
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: 7, replica: 8
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -539.240548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.240548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.611366 (E_RNA)
where:
Base-Base interactions energy: -398.769
where: short stacking energy: -154.283
Base-Backbone interact. energy: -0.024
local terms energy: -140.818307
where:
bonds (distance) C4'-P energy: -20.248
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -16.025
tors. eta vs tors. theta energy: -43.981
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -526.187531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.187531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.344200 (E_RNA)
where:
Base-Base interactions energy: -392.016
where: short stacking energy: -145.935
Base-Backbone interact. energy: -0.047
local terms energy: -134.281315
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -23.965
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -44.763
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: 9, replica: 5
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -469.804087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.804087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.612905 (E_RNA)
where:
Base-Base interactions energy: -347.919
where: short stacking energy: -133.785
Base-Backbone interact. energy: -0.367
local terms energy: -122.326741
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -17.623
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -30.435
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: 10, replica: 9
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -436.886697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.886697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.664795 (E_RNA)
where:
Base-Base interactions energy: -327.149
where: short stacking energy: -119.405
Base-Backbone interact. energy: -0.281
local terms energy: -114.234291
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -18.089
flat angles C4'-P-C4' energy: -24.888
flat angles P-C4'-P energy: -14.723
tors. eta vs tors. theta energy: -30.553
Dist. restrs. and SS energy: 4.778 (S_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: 140
Temperature: 0.900000
Total energy: -586.010413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.010413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.142974 (E_RNA)
where:
Base-Base interactions energy: -426.289
where: short stacking energy: -164.742
Base-Backbone interact. energy: -0.575
local terms energy: -159.279474
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -27.355
tors. eta vs tors. theta energy: -48.929
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -579.998742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.998742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.071951 (E_RNA)
where:
Base-Base interactions energy: -421.364
where: short stacking energy: -165.707
Base-Backbone interact. energy: -0.174
local terms energy: -158.533363
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -35.619
flat angles P-C4'-P energy: -22.170
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -573.987452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.987452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.272540 (E_RNA)
where:
Base-Base interactions energy: -426.463
where: short stacking energy: -168.278
Base-Backbone interact. energy: -0.004
local terms energy: -147.806196
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -16.013
flat angles C4'-P-C4' energy: -34.803
flat angles P-C4'-P energy: -26.383
tors. eta vs tors. theta energy: -46.770
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: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -566.936963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.936963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.129916 (E_RNA)
where:
Base-Base interactions energy: -412.539
where: short stacking energy: -167.113
Base-Backbone interact. energy: -0.119
local terms energy: -154.539781
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -46.329
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -563.143453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.143453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.625400 (E_RNA)
where:
Base-Base interactions energy: -409.992
where: short stacking energy: -165.796
Base-Backbone interact. energy: -0.290
local terms energy: -153.343263
where:
bonds (distance) C4'-P energy: -21.050
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -49.418
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: 140
Temperature: 1.150000
Total energy: -530.349098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.349098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.995945 (E_RNA)
where:
Base-Base interactions energy: -393.663
where: short stacking energy: -150.263
Base-Backbone interact. energy: -0.002
local terms energy: -137.331048
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -31.978
flat angles C4'-P-C4' energy: -21.985
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -38.598
Dist. restrs. and SS energy: 0.647 (S_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: 140
Temperature: 1.200000
Total energy: -522.723439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.723439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.003381 (E_RNA)
where:
Base-Base interactions energy: -378.259
where: short stacking energy: -144.486
Base-Backbone interact. energy: -0.231
local terms energy: -144.513539
where:
bonds (distance) C4'-P energy: -21.618
bonds (distance) P-C4' energy: -22.294
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -48.470
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: 10
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -541.470655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.470655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.891484 (E_RNA)
where:
Base-Base interactions energy: -406.698
where: short stacking energy: -156.459
Base-Backbone interact. energy: 0.571
local terms energy: -135.764050
where:
bonds (distance) C4'-P energy: -12.369
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -47.997
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: 5
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -455.722374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.722374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.234778 (E_RNA)
where:
Base-Base interactions energy: -322.762
where: short stacking energy: -120.103
Base-Backbone interact. energy: -0.994
local terms energy: -135.479292
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -31.308
Dist. restrs. and SS energy: 3.512 (S_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: 140
Temperature: 1.350000
Total energy: -403.693485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.693485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.892865 (E_RNA)
where:
Base-Base interactions energy: -303.633
where: short stacking energy: -105.929
Base-Backbone interact. energy: 1.971
local terms energy: -103.231000
where:
bonds (distance) C4'-P energy: -21.568
bonds (distance) P-C4' energy: -22.496
flat angles C4'-P-C4' energy: -25.461
flat angles P-C4'-P energy: -6.599
tors. eta vs tors. theta energy: -27.107
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -584.221866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.221866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.443297 (E_RNA)
where:
Base-Base interactions energy: -427.557
where: short stacking energy: -169.805
Base-Backbone interact. energy: -0.001
local terms energy: -156.885769
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -32.260
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -47.637
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: 4
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -589.887974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.887974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.892905 (E_RNA)
where:
Base-Base interactions energy: -427.762
where: short stacking energy: -167.691
Base-Backbone interact. energy: -0.775
local terms energy: -161.356682
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -36.036
flat angles P-C4'-P energy: -26.367
tors. eta vs tors. theta energy: -49.685
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -583.098824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.098824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.539002 (E_RNA)
where:
Base-Base interactions energy: -423.265
where: short stacking energy: -166.978
Base-Backbone interact. energy: -0.336
local terms energy: -160.718726
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -46.003
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -571.953638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.953638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.090367 (E_RNA)
where:
Base-Base interactions energy: -419.808
where: short stacking energy: -167.665
Base-Backbone interact. energy: -0.001
local terms energy: -152.281688
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -27.070
tors. eta vs tors. theta energy: -45.468
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: 7
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -549.330502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.330502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.709571 (E_RNA)
where:
Base-Base interactions energy: -401.198
where: short stacking energy: -155.366
Base-Backbone interact. energy: -0.016
local terms energy: -149.570734
where:
bonds (distance) C4'-P energy: -19.791
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -27.112
tors. eta vs tors. theta energy: -46.595
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -538.271108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.271108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.466620 (E_RNA)
where:
Base-Base interactions energy: -399.619
where: short stacking energy: -150.293
Base-Backbone interact. energy: -0.518
local terms energy: -138.329597
where:
bonds (distance) C4'-P energy: -15.303
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -34.989
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -42.973
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -530.847229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.847229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.002194 (E_RNA)
where:
Base-Base interactions energy: -404.415
where: short stacking energy: -156.985
Base-Backbone interact. energy: -0.083
local terms energy: -126.504511
where:
bonds (distance) C4'-P energy: -18.819
bonds (distance) P-C4' energy: -20.503
flat angles C4'-P-C4' energy: -25.398
flat angles P-C4'-P energy: -16.270
tors. eta vs tors. theta energy: -45.515
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: 10
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -543.327130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.327130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.442452 (E_RNA)
where:
Base-Base interactions energy: -405.809
where: short stacking energy: -153.310
Base-Backbone interact. energy: -0.005
local terms energy: -137.628982
where:
bonds (distance) C4'-P energy: -21.168
bonds (distance) P-C4' energy: -20.633
flat angles C4'-P-C4' energy: -23.548
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -47.559
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: 9, replica: 5
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -459.180874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.180874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.996206 (E_RNA)
where:
Base-Base interactions energy: -334.655
where: short stacking energy: -120.287
Base-Backbone interact. energy: -0.519
local terms energy: -124.821726
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -27.167
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -36.873
Dist. restrs. and SS energy: 0.815 (S_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: 141
Temperature: 1.350000
Total energy: -416.386927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.386927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.645497 (E_RNA)
where:
Base-Base interactions energy: -306.175
where: short stacking energy: -112.871
Base-Backbone interact. energy: -0.243
local terms energy: -113.227895
where:
bonds (distance) C4'-P energy: -17.012
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -27.571
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -27.954
Dist. restrs. and SS energy: 3.259 (S_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: 142
Temperature: 0.900000
Total energy: -592.139628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.139628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.185913 (E_RNA)
where:
Base-Base interactions energy: -427.680
where: short stacking energy: -162.042
Base-Backbone interact. energy: -0.001
local terms energy: -164.505808
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -31.966
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -47.151
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -576.706881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.706881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.863450 (E_RNA)
where:
Base-Base interactions energy: -417.905
where: short stacking energy: -169.763
Base-Backbone interact. energy: -0.001
local terms energy: -158.956870
where:
bonds (distance) C4'-P energy: -23.316
bonds (distance) P-C4' energy: -30.895
flat angles C4'-P-C4' energy: -35.332
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -47.623
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -564.769853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.769853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.072952 (E_RNA)
where:
Base-Base interactions energy: -411.997
where: short stacking energy: -154.741
Base-Backbone interact. energy: -0.263
local terms energy: -152.813210
where:
bonds (distance) C4'-P energy: -24.707
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -42.798
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: 4, replica: 6
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -572.905604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.905604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.269184 (E_RNA)
where:
Base-Base interactions energy: -412.689
where: short stacking energy: -161.386
Base-Backbone interact. energy: -0.004
local terms energy: -162.430519
where:
bonds (distance) C4'-P energy: -29.872
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -30.602
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -49.413
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -553.909699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.909699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.150546 (E_RNA)
where:
Base-Base interactions energy: -404.281
where: short stacking energy: -161.591
Base-Backbone interact. energy: -0.004
local terms energy: -149.865436
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -24.496
tors. eta vs tors. theta energy: -49.592
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: 2
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -541.022455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.022455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.787495 (E_RNA)
where:
Base-Base interactions energy: -392.200
where: short stacking energy: -152.190
Base-Backbone interact. energy: -0.002
local terms energy: -149.585906
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -29.635
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -45.127
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: 7, replica: 10
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -530.039414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.039414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.800200 (E_RNA)
where:
Base-Base interactions energy: -395.396
where: short stacking energy: -153.483
Base-Backbone interact. energy: 0.144
local terms energy: -135.549042
where:
bonds (distance) C4'-P energy: -18.132
bonds (distance) P-C4' energy: -23.763
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -16.522
tors. eta vs tors. theta energy: -46.923
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: 8, replica: 8
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -541.549558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.549558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.800912 (E_RNA)
where:
Base-Base interactions energy: -400.745
where: short stacking energy: -153.265
Base-Backbone interact. energy: -0.002
local terms energy: -141.099332
where:
bonds (distance) C4'-P energy: -19.556
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -45.199
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -468.320272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.320272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.161081 (E_RNA)
where:
Base-Base interactions energy: -350.805
where: short stacking energy: -132.997
Base-Backbone interact. energy: -0.011
local terms energy: -119.344744
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -16.724
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -15.929
tors. eta vs tors. theta energy: -33.941
Dist. restrs. and SS energy: 1.841 (S_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: 142
Temperature: 1.350000
Total energy: -426.973786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.973786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.511076 (E_RNA)
where:
Base-Base interactions energy: -315.360
where: short stacking energy: -118.298
Base-Backbone interact. energy: -0.076
local terms energy: -113.075063
where:
bonds (distance) C4'-P energy: -20.051
bonds (distance) P-C4' energy: -22.577
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -23.513
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: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -592.328887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.328887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.489401 (E_RNA)
where:
Base-Base interactions energy: -428.909
where: short stacking energy: -167.511
Base-Backbone interact. energy: -0.151
local terms energy: -163.429856
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -47.715
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: 3
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -573.464899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.464899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.571217 (E_RNA)
where:
Base-Base interactions energy: -419.857
where: short stacking energy: -162.330
Base-Backbone interact. energy: -0.004
local terms energy: -153.711042
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -45.082
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: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -577.172248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.172248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.341946 (E_RNA)
where:
Base-Base interactions energy: -419.637
where: short stacking energy: -169.954
Base-Backbone interact. energy: -0.126
local terms energy: -157.579022
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -26.373
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -46.594
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: 4, replica: 7
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -572.229903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.229903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.493215 (E_RNA)
where:
Base-Base interactions energy: -414.066
where: short stacking energy: -162.399
Base-Backbone interact. energy: -0.016
local terms energy: -158.411891
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -24.486
flat angles C4'-P-C4' energy: -35.206
flat angles P-C4'-P energy: -25.477
tors. eta vs tors. theta energy: -47.563
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: 6
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -558.564719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.564719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.732664 (E_RNA)
where:
Base-Base interactions energy: -408.422
where: short stacking energy: -161.334
Base-Backbone interact. energy: -0.000
local terms energy: -152.880201
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -24.713
tors. eta vs tors. theta energy: -48.178
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -552.216968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.216968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.338899 (E_RNA)
where:
Base-Base interactions energy: -401.946
where: short stacking energy: -151.083
Base-Backbone interact. energy: -0.004
local terms energy: -151.009654
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -24.105
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -46.964
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -548.301509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.301509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.707597 (E_RNA)
where:
Base-Base interactions energy: -405.768
where: short stacking energy: -161.211
Base-Backbone interact. energy: -0.072
local terms energy: -143.097948
where:
bonds (distance) C4'-P energy: -19.901
bonds (distance) P-C4' energy: -21.686
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -48.355
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -533.042181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.042181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.285005 (E_RNA)
where:
Base-Base interactions energy: -400.457
where: short stacking energy: -153.506
Base-Backbone interact. energy: -0.117
local terms energy: -135.691138
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -29.585
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -41.304
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -478.937980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.937980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.586400 (E_RNA)
where:
Base-Base interactions energy: -350.087
where: short stacking energy: -129.867
Base-Backbone interact. energy: -0.008
local terms energy: -129.491860
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -21.750
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -32.971
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: 10, replica: 9
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -446.736316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.736316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.220941 (E_RNA)
where:
Base-Base interactions energy: -341.488
where: short stacking energy: -126.401
Base-Backbone interact. energy: 5.287
local terms energy: -112.019733
where:
bonds (distance) C4'-P energy: -18.575
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -27.753
flat angles P-C4'-P energy: -10.236
tors. eta vs tors. theta energy: -25.217
Dist. restrs. and SS energy: 1.485 (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: 1
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -584.278380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.338215 (E_RNA)
where:
Base-Base interactions energy: -424.030
where: short stacking energy: -165.669
Base-Backbone interact. energy: -0.004
local terms energy: -160.303783
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -26.894
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -570.871744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.871744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.114054 (E_RNA)
where:
Base-Base interactions energy: -413.219
where: short stacking energy: -158.516
Base-Backbone interact. energy: -0.248
local terms energy: -157.647643
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -46.301
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: 4
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -573.448186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.448186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.535473 (E_RNA)
where:
Base-Base interactions energy: -423.200
where: short stacking energy: -168.546
Base-Backbone interact. energy: -0.017
local terms energy: -151.327637
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -19.197
tors. eta vs tors. theta energy: -49.255
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -567.098412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.098412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.444498 (E_RNA)
where:
Base-Base interactions energy: -416.139
where: short stacking energy: -164.032
Base-Backbone interact. energy: -0.282
local terms energy: -151.391166
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -49.978
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -549.431955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.660020 (E_RNA)
where:
Base-Base interactions energy: -398.228
where: short stacking energy: -143.480
Base-Backbone interact. energy: -0.239
local terms energy: -151.193294
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -44.659
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: 6
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -562.457703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.457703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.751420 (E_RNA)
where:
Base-Base interactions energy: -408.511
where: short stacking energy: -158.423
Base-Backbone interact. energy: -0.004
local terms energy: -154.421411
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -47.446
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -545.921995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.921995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.349583 (E_RNA)
where:
Base-Base interactions energy: -389.549
where: short stacking energy: -147.368
Base-Backbone interact. energy: -0.100
local terms energy: -157.521402
where:
bonds (distance) C4'-P energy: -28.656
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -43.469
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -532.872513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.872513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.144952 (E_RNA)
where:
Base-Base interactions energy: -395.487
where: short stacking energy: -151.263
Base-Backbone interact. energy: -0.316
local terms energy: -137.369409
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -14.245
flat angles C4'-P-C4' energy: -29.798
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -489.382752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.382752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.860333 (E_RNA)
where:
Base-Base interactions energy: -363.275
where: short stacking energy: -141.912
Base-Backbone interact. energy: 2.704
local terms energy: -129.289771
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -14.696
tors. eta vs tors. theta energy: -41.272
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: 10, replica: 9
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -449.479680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.479680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.139521 (E_RNA)
where:
Base-Base interactions energy: -344.245
where: short stacking energy: -123.571
Base-Backbone interact. energy: -0.596
local terms energy: -106.297584
where:
bonds (distance) C4'-P energy: -16.006
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -20.348
flat angles P-C4'-P energy: -15.517
tors. eta vs tors. theta energy: -27.728
Dist. restrs. and SS energy: 1.660 (S_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: 145
Temperature: 0.900000
Total energy: -591.600081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.600081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.793391 (E_RNA)
where:
Base-Base interactions energy: -431.850
where: short stacking energy: -168.425
Base-Backbone interact. energy: -0.043
local terms energy: -159.900059
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -49.582
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: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -568.862443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.862443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.038968 (E_RNA)
where:
Base-Base interactions energy: -419.635
where: short stacking energy: -165.973
Base-Backbone interact. energy: -0.002
local terms energy: -149.402447
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -32.355
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -44.195
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: 3
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -572.223238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.223238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.641900 (E_RNA)
where:
Base-Base interactions energy: -415.621
where: short stacking energy: -161.649
Base-Backbone interact. energy: -0.002
local terms energy: -157.318269
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -42.974
Dist. restrs. and SS energy: 0.419 (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: 145
Temperature: 1.050000
Total energy: -574.544899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.544899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.877512 (E_RNA)
where:
Base-Base interactions energy: -416.796
where: short stacking energy: -162.676
Base-Backbone interact. energy: -0.009
local terms energy: -158.072268
where:
bonds (distance) C4'-P energy: -31.661
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -47.965
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: 5, replica: 10
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -559.766661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.766661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.834626 (E_RNA)
where:
Base-Base interactions energy: -416.903
where: short stacking energy: -161.702
Base-Backbone interact. energy: -0.004
local terms energy: -143.195629
where:
bonds (distance) C4'-P energy: -26.191
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -555.155880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.155880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.417508 (E_RNA)
where:
Base-Base interactions energy: -402.832
where: short stacking energy: -152.226
Base-Backbone interact. energy: -0.005
local terms energy: -152.580042
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -44.482
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: 6
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -558.050578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.050578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.573421 (E_RNA)
where:
Base-Base interactions energy: -402.478
where: short stacking energy: -152.928
Base-Backbone interact. energy: -0.001
local terms energy: -156.094581
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -24.892
tors. eta vs tors. theta energy: -44.544
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: 8, replica: 2
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -531.266196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.266196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.964380 (E_RNA)
where:
Base-Base interactions energy: -391.209
where: short stacking energy: -150.745
Base-Backbone interact. energy: -0.597
local terms energy: -140.158863
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -46.678
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: 5
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -461.751753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.751753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.687087 (E_RNA)
where:
Base-Base interactions energy: -354.242
where: short stacking energy: -128.560
Base-Backbone interact. energy: -0.471
local terms energy: -111.974061
where:
bonds (distance) C4'-P energy: -18.447
bonds (distance) P-C4' energy: -17.098
flat angles C4'-P-C4' energy: -24.721
flat angles P-C4'-P energy: -18.173
tors. eta vs tors. theta energy: -33.535
Dist. restrs. and SS energy: 4.935 (S_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: 145
Temperature: 1.350000
Total energy: -448.136122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.136122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.612838 (E_RNA)
where:
Base-Base interactions energy: -336.790
where: short stacking energy: -125.073
Base-Backbone interact. energy: -1.041
local terms energy: -115.781783
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -19.478
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -19.901
tors. eta vs tors. theta energy: -28.076
Dist. restrs. and SS energy: 5.477 (S_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: 146
Temperature: 0.900000
Total energy: -585.898746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.898746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.997421 (E_RNA)
where:
Base-Base interactions energy: -422.382
where: short stacking energy: -170.891
Base-Backbone interact. energy: -0.001
local terms energy: -163.614124
where:
bonds (distance) C4'-P energy: -27.040
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -23.230
tors. eta vs tors. theta energy: -47.080
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: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -585.050449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.050449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.112851 (E_RNA)
where:
Base-Base interactions energy: -429.022
where: short stacking energy: -168.602
Base-Backbone interact. energy: -0.002
local terms energy: -156.146362
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -24.817
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.062 (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: 7
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -575.472718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.472718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.659970 (E_RNA)
where:
Base-Base interactions energy: -416.544
where: short stacking energy: -165.512
Base-Backbone interact. energy: -0.002
local terms energy: -159.185584
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -22.636
tors. eta vs tors. theta energy: -50.157
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -566.261227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.261227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.526065 (E_RNA)
where:
Base-Base interactions energy: -415.748
where: short stacking energy: -162.278
Base-Backbone interact. energy: -0.012
local terms energy: -150.766442
where:
bonds (distance) C4'-P energy: -22.344
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -49.715
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: 8
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -564.348316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.348316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.648704 (E_RNA)
where:
Base-Base interactions energy: -410.736
where: short stacking energy: -161.108
Base-Backbone interact. energy: -0.286
local terms energy: -153.994509
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -50.730
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -559.492424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.492424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.842781 (E_RNA)
where:
Base-Base interactions energy: -416.299
where: short stacking energy: -163.351
Base-Backbone interact. energy: -0.042
local terms energy: -143.525009
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -20.569
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -24.454
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -545.813807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.813807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.367656 (E_RNA)
where:
Base-Base interactions energy: -394.372
where: short stacking energy: -153.771
Base-Backbone interact. energy: -0.281
local terms energy: -152.704290
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -45.125
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -536.196526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.196526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.864584 (E_RNA)
where:
Base-Base interactions energy: -398.492
where: short stacking energy: -149.789
Base-Backbone interact. energy: -0.045
local terms energy: -139.600186
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -459.973151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.973151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.485137 (E_RNA)
where:
Base-Base interactions energy: -355.533
where: short stacking energy: -127.254
Base-Backbone interact. energy: -0.400
local terms energy: -104.551496
where:
bonds (distance) C4'-P energy: -21.184
bonds (distance) P-C4' energy: -16.438
flat angles C4'-P-C4' energy: -25.766
flat angles P-C4'-P energy: -12.063
tors. eta vs tors. theta energy: -29.100
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: 10, replica: 5
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -476.495636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.495636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.185007 (E_RNA)
where:
Base-Base interactions energy: -343.910
where: short stacking energy: -128.961
Base-Backbone interact. energy: -0.714
local terms energy: -132.952421
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -20.327
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -40.793
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -580.954930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.954930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.981214 (E_RNA)
where:
Base-Base interactions energy: -419.938
where: short stacking energy: -163.876
Base-Backbone interact. energy: -0.001
local terms energy: -161.041965
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -589.268912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.268912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.368777 (E_RNA)
where:
Base-Base interactions energy: -425.818
where: short stacking energy: -167.591
Base-Backbone interact. energy: -0.575
local terms energy: -162.975283
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -47.839
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: 7
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -585.437319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.437319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.926131 (E_RNA)
where:
Base-Base interactions energy: -420.427
where: short stacking energy: -168.514
Base-Backbone interact. energy: -0.041
local terms energy: -165.457651
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -33.915
flat angles P-C4'-P energy: -27.791
tors. eta vs tors. theta energy: -49.705
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: 4, replica: 3
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -574.248252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.248252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.495093 (E_RNA)
where:
Base-Base interactions energy: -422.289
where: short stacking energy: -168.325
Base-Backbone interact. energy: -0.376
local terms energy: -151.830202
where:
bonds (distance) C4'-P energy: -19.744
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -32.943
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -47.925
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: 5, replica: 8
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -563.015428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.015428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.192714 (E_RNA)
where:
Base-Base interactions energy: -413.243
where: short stacking energy: -161.595
Base-Backbone interact. energy: -0.001
local terms energy: -149.949116
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -47.132
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: 147
Temperature: 1.150000
Total energy: -554.716216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.716216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.929781 (E_RNA)
where:
Base-Base interactions energy: -406.151
where: short stacking energy: -157.217
Base-Backbone interact. energy: -0.001
local terms energy: -148.777982
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -43.936
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: 7, replica: 10
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -544.419792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.419792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.651522 (E_RNA)
where:
Base-Base interactions energy: -399.977
where: short stacking energy: -157.827
Base-Backbone interact. energy: -0.002
local terms energy: -144.901164
where:
bonds (distance) C4'-P energy: -21.350
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -47.852
Dist. restrs. and SS energy: 0.232 (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: 2
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -527.233061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.233061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.610017 (E_RNA)
where:
Base-Base interactions energy: -377.109
where: short stacking energy: -145.560
Base-Backbone interact. energy: -0.004
local terms energy: -150.496920
where:
bonds (distance) C4'-P energy: -27.297
bonds (distance) P-C4' energy: -21.775
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -45.329
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: 9
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -461.865186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.865186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.666440 (E_RNA)
where:
Base-Base interactions energy: -334.577
where: short stacking energy: -125.059
Base-Backbone interact. energy: -0.304
local terms energy: -127.784929
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -24.674
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -34.594
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: 5
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -469.100333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.100333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.494729 (E_RNA)
where:
Base-Base interactions energy: -357.864
where: short stacking energy: -135.815
Base-Backbone interact. energy: -0.134
local terms energy: -112.497498
where:
bonds (distance) C4'-P energy: -22.028
bonds (distance) P-C4' energy: -15.797
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -35.120
Dist. restrs. and SS energy: 1.394 (S_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: 148
Temperature: 0.900000
Total energy: -592.050360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.050360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.626122 (E_RNA)
where:
Base-Base interactions energy: -426.298
where: short stacking energy: -166.309
Base-Backbone interact. energy: -0.575
local terms energy: -165.753528
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -28.744
tors. eta vs tors. theta energy: -50.289
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: 2, replica: 4
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -574.739131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.739131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.869921 (E_RNA)
where:
Base-Base interactions energy: -412.856
where: short stacking energy: -167.404
Base-Backbone interact. energy: -0.004
local terms energy: -162.010014
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -31.009
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -22.915
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: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -576.271651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.271651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.520111 (E_RNA)
where:
Base-Base interactions energy: -412.975
where: short stacking energy: -163.375
Base-Backbone interact. energy: -0.683
local terms energy: -162.861654
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -47.784
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: 148
Temperature: 1.050000
Total energy: -570.229111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.229111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.490316 (E_RNA)
where:
Base-Base interactions energy: -420.167
where: short stacking energy: -168.138
Base-Backbone interact. energy: -0.015
local terms energy: -152.247179
where:
bonds (distance) C4'-P energy: -17.544
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -49.359
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -558.998638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.069738 (E_RNA)
where:
Base-Base interactions energy: -412.359
where: short stacking energy: -159.789
Base-Backbone interact. energy: -0.005
local terms energy: -146.705985
where:
bonds (distance) C4'-P energy: -22.662
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -44.872
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: 148
Temperature: 1.150000
Total energy: -546.570892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.570892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.710656 (E_RNA)
where:
Base-Base interactions energy: -402.625
where: short stacking energy: -157.641
Base-Backbone interact. energy: -0.003
local terms energy: -144.274126
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -23.123
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -550.394024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.394024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.528109 (E_RNA)
where:
Base-Base interactions energy: -408.056
where: short stacking energy: -161.618
Base-Backbone interact. energy: -0.002
local terms energy: -142.470224
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -43.928
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -536.930178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.930178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.234318 (E_RNA)
where:
Base-Base interactions energy: -392.652
where: short stacking energy: -147.861
Base-Backbone interact. energy: -0.013
local terms energy: -145.063824
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -29.485
flat angles P-C4'-P energy: -24.123
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 0.304 (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: 5
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -481.653382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.653382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.110052 (E_RNA)
where:
Base-Base interactions energy: -362.425
where: short stacking energy: -136.320
Base-Backbone interact. energy: 3.384
local terms energy: -123.069269
where:
bonds (distance) C4'-P energy: -18.281
bonds (distance) P-C4' energy: -23.803
flat angles C4'-P-C4' energy: -31.656
flat angles P-C4'-P energy: -16.859
tors. eta vs tors. theta energy: -32.470
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: 9
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -451.005936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.005936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.991910 (E_RNA)
where:
Base-Base interactions energy: -333.699
where: short stacking energy: -128.727
Base-Backbone interact. energy: 1.289
local terms energy: -119.664785
where:
bonds (distance) C4'-P energy: -21.277
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -23.659
flat angles P-C4'-P energy: -17.405
tors. eta vs tors. theta energy: -30.195
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -589.387065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.387065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.606639 (E_RNA)
where:
Base-Base interactions energy: -425.864
where: short stacking energy: -163.470
Base-Backbone interact. energy: -0.681
local terms energy: -163.062281
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -45.946
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: 4
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -581.827994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.827994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.120093 (E_RNA)
where:
Base-Base interactions energy: -427.420
where: short stacking energy: -168.895
Base-Backbone interact. energy: -0.009
local terms energy: -154.842200
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -49.159
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -573.689022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.689022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.934058 (E_RNA)
where:
Base-Base interactions energy: -415.280
where: short stacking energy: -166.529
Base-Backbone interact. energy: -0.008
local terms energy: -158.646328
where:
bonds (distance) C4'-P energy: -25.892
bonds (distance) P-C4' energy: -32.209
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -46.212
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: 4, replica: 7
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -559.433799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.433799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.602959 (E_RNA)
where:
Base-Base interactions energy: -401.431
where: short stacking energy: -157.142
Base-Backbone interact. energy: -0.128
local terms energy: -159.049137
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -44.801
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -557.483790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.483790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.886869 (E_RNA)
where:
Base-Base interactions energy: -403.057
where: short stacking energy: -156.120
Base-Backbone interact. energy: -0.001
local terms energy: -154.828664
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -27.668
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -47.808
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: 2
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -552.311229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.311229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.583118 (E_RNA)
where:
Base-Base interactions energy: -404.752
where: short stacking energy: -160.492
Base-Backbone interact. energy: -0.313
local terms energy: -147.518516
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -23.537
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -48.927
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: 149
Temperature: 1.200000
Total energy: -545.441447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.441447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.568401 (E_RNA)
where:
Base-Base interactions energy: -409.743
where: short stacking energy: -157.988
Base-Backbone interact. energy: -0.165
local terms energy: -135.961896
where:
bonds (distance) C4'-P energy: -8.085
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -47.329
Dist. restrs. and SS energy: 0.127 (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: 10
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -536.262072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.262072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.669248 (E_RNA)
where:
Base-Base interactions energy: -392.769
where: short stacking energy: -155.283
Base-Backbone interact. energy: -0.030
local terms energy: -143.869708
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -29.566
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -44.172
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: 9, replica: 5
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -465.306692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.306692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.013591 (E_RNA)
where:
Base-Base interactions energy: -340.045
where: short stacking energy: -124.220
Base-Backbone interact. energy: 1.020
local terms energy: -127.988251
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -29.056
Dist. restrs. and SS energy: 1.707 (S_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: 149
Temperature: 1.350000
Total energy: -466.709084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.709084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.522049 (E_RNA)
where:
Base-Base interactions energy: -354.819
where: short stacking energy: -137.010
Base-Backbone interact. energy: 1.219
local terms energy: -113.922344
where:
bonds (distance) C4'-P energy: -17.308
bonds (distance) P-C4' energy: -22.588
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -34.763
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: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -591.920151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.005555 (E_RNA)
where:
Base-Base interactions energy: -427.296
where: short stacking energy: -166.866
Base-Backbone interact. energy: -0.001
local terms energy: -164.926636
where:
bonds (distance) C4'-P energy: -29.851
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -32.866
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -48.936
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -580.886311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.886311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.934664 (E_RNA)
where:
Base-Base interactions energy: -422.433
where: short stacking energy: -163.080
Base-Backbone interact. energy: -0.004
local terms energy: -158.497935
where:
bonds (distance) C4'-P energy: -23.499
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -28.656
tors. eta vs tors. theta energy: -47.081
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: 3, replica: 3
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -575.158958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.158958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.247031 (E_RNA)
where:
Base-Base interactions energy: -416.889
where: short stacking energy: -165.145
Base-Backbone interact. energy: -0.004
local terms energy: -158.353962
where:
bonds (distance) C4'-P energy: -21.895
bonds (distance) P-C4' energy: -27.752
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -25.889
tors. eta vs tors. theta energy: -48.675
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: 7
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -576.821297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.821297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.925271 (E_RNA)
where:
Base-Base interactions energy: -424.555
where: short stacking energy: -173.489
Base-Backbone interact. energy: -0.048
local terms energy: -153.957377
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -49.685
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -560.124805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.124805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.179956 (E_RNA)
where:
Base-Base interactions energy: -405.138
where: short stacking energy: -150.595
Base-Backbone interact. energy: -0.068
local terms energy: -154.973314
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -26.008
tors. eta vs tors. theta energy: -47.110
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: 8
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -562.742873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.091085 (E_RNA)
where:
Base-Base interactions energy: -406.593
where: short stacking energy: -160.517
Base-Backbone interact. energy: -0.000
local terms energy: -156.497859
where:
bonds (distance) C4'-P energy: -17.313
bonds (distance) P-C4' energy: -24.815
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -28.784
tors. eta vs tors. theta energy: -51.732
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: 7, replica: 10
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -542.881363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.881363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.092090 (E_RNA)
where:
Base-Base interactions energy: -395.844
where: short stacking energy: -151.258
Base-Backbone interact. energy: -0.001
local terms energy: -149.418525
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -24.748
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -547.745653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.488743 (E_RNA)
where:
Base-Base interactions energy: -397.126
where: short stacking energy: -156.976
Base-Backbone interact. energy: -0.017
local terms energy: -151.346301
where:
bonds (distance) C4'-P energy: -23.141
bonds (distance) P-C4' energy: -25.559
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -48.859
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: 9, replica: 9
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -477.099856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.099856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.614680 (E_RNA)
where:
Base-Base interactions energy: -355.294
where: short stacking energy: -130.885
Base-Backbone interact. energy: 1.148
local terms energy: -126.150784
where:
bonds (distance) C4'-P energy: -24.063
bonds (distance) P-C4' energy: -23.815
flat angles C4'-P-C4' energy: -23.865
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -34.122
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -449.728809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.728809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.898419 (E_RNA)
where:
Base-Base interactions energy: -326.499
where: short stacking energy: -122.495
Base-Backbone interact. energy: 2.418
local terms energy: -126.817477
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -26.267
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -36.731
Dist. restrs. and SS energy: 1.170 (S_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: 151
Temperature: 0.900000
Total energy: -592.022266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.022266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.309996 (E_RNA)
where:
Base-Base interactions energy: -423.274
where: short stacking energy: -167.087
Base-Backbone interact. energy: -0.575
local terms energy: -168.460874
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -51.551
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: 2, replica: 3
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -576.184718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.184718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.235770 (E_RNA)
where:
Base-Base interactions energy: -417.675
where: short stacking energy: -164.915
Base-Backbone interact. energy: -0.638
local terms energy: -157.923549
where:
bonds (distance) C4'-P energy: -25.408
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -47.882
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: 4
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -572.435214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.435214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.650190 (E_RNA)
where:
Base-Base interactions energy: -423.569
where: short stacking energy: -168.333
Base-Backbone interact. energy: -0.244
local terms energy: -148.837621
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -24.201
tors. eta vs tors. theta energy: -46.594
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: 151
Temperature: 1.050000
Total energy: -568.700225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.700225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.140281 (E_RNA)
where:
Base-Base interactions energy: -413.377
where: short stacking energy: -161.544
Base-Backbone interact. energy: -0.716
local terms energy: -155.910374
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -47.116
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -547.986560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.986560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.094689 (E_RNA)
where:
Base-Base interactions energy: -410.634
where: short stacking energy: -162.337
Base-Backbone interact. energy: -0.099
local terms energy: -137.361739
where:
bonds (distance) C4'-P energy: -23.687
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -14.884
tors. eta vs tors. theta energy: -45.987
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: 8
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -557.104018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.104018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.333947 (E_RNA)
where:
Base-Base interactions energy: -407.881
where: short stacking energy: -153.140
Base-Backbone interact. energy: -0.036
local terms energy: -149.417055
where:
bonds (distance) C4'-P energy: -21.394
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -45.133
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: 7, replica: 10
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -542.224602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.224602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.494006 (E_RNA)
where:
Base-Base interactions energy: -404.102
where: short stacking energy: -154.692
Base-Backbone interact. energy: -0.057
local terms energy: -138.537202
where:
bonds (distance) C4'-P energy: -21.920
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -30.647
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -45.275
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -532.831948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.831948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.230832 (E_RNA)
where:
Base-Base interactions energy: -403.060
where: short stacking energy: -148.188
Base-Backbone interact. energy: -0.002
local terms energy: -130.889930
where:
bonds (distance) C4'-P energy: -13.525
bonds (distance) P-C4' energy: -21.345
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: -44.383
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -478.963561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.963561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.964127 (E_RNA)
where:
Base-Base interactions energy: -353.113
where: short stacking energy: -136.883
Base-Backbone interact. energy: -0.378
local terms energy: -127.473057
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -19.323
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -33.650
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -444.165217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.165217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.825970 (E_RNA)
where:
Base-Base interactions energy: -338.703
where: short stacking energy: -126.104
Base-Backbone interact. energy: -0.936
local terms energy: -106.186750
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -12.646
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -31.953
Dist. restrs. and SS energy: 1.661 (S_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: 152
Temperature: 0.900000
Total energy: -583.310782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.310782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.475046 (E_RNA)
where:
Base-Base interactions energy: -429.859
where: short stacking energy: -171.329
Base-Backbone interact. energy: -0.122
local terms energy: -153.494041
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -29.091
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -47.168
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: 2, replica: 1
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -590.386156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.386156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.386743 (E_RNA)
where:
Base-Base interactions energy: -427.102
where: short stacking energy: -175.108
Base-Backbone interact. energy: -0.002
local terms energy: -163.283437
where:
bonds (distance) C4'-P energy: -24.020
bonds (distance) P-C4' energy: -31.735
flat angles C4'-P-C4' energy: -35.858
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -51.133
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -574.982733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.982733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.078738 (E_RNA)
where:
Base-Base interactions energy: -421.577
where: short stacking energy: -167.811
Base-Backbone interact. energy: -0.671
local terms energy: -153.064993
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -47.042
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -553.756458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.756458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.934900 (E_RNA)
where:
Base-Base interactions energy: -405.057
where: short stacking energy: -161.769
Base-Backbone interact. energy: -0.012
local terms energy: -149.008985
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -44.058
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -567.762111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.762111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.318765 (E_RNA)
where:
Base-Base interactions energy: -418.423
where: short stacking energy: -169.070
Base-Backbone interact. energy: -0.005
local terms energy: -149.891226
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -47.865
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: 6, replica: 7
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -536.573166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.678253 (E_RNA)
where:
Base-Base interactions energy: -383.952
where: short stacking energy: -146.117
Base-Backbone interact. energy: -0.050
local terms energy: -153.350265
where:
bonds (distance) C4'-P energy: -26.296
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -31.699
flat angles P-C4'-P energy: -22.538
tors. eta vs tors. theta energy: -43.165
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -548.611486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.611486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.744609 (E_RNA)
where:
Base-Base interactions energy: -401.275
where: short stacking energy: -162.095
Base-Backbone interact. energy: -0.001
local terms energy: -147.468161
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -47.966
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: 10
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -543.722088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.722088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.042233 (E_RNA)
where:
Base-Base interactions energy: -399.861
where: short stacking energy: -160.557
Base-Backbone interact. energy: -0.042
local terms energy: -144.139449
where:
bonds (distance) C4'-P energy: -19.861
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -48.486
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: 9, replica: 9
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -473.772693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.772693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.641977 (E_RNA)
where:
Base-Base interactions energy: -352.895
where: short stacking energy: -122.084
Base-Backbone interact. energy: 2.324
local terms energy: -124.070744
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -17.522
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -34.535
Dist. restrs. and SS energy: 0.869 (S_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: 152
Temperature: 1.350000
Total energy: -459.907148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.907148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.889292 (E_RNA)
where:
Base-Base interactions energy: -336.922
where: short stacking energy: -123.791
Base-Backbone interact. energy: 3.761
local terms energy: -127.728204
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -21.162
flat angles C4'-P-C4' energy: -24.746
flat angles P-C4'-P energy: -23.645
tors. eta vs tors. theta energy: -33.728
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: 1, replica: 3
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -585.757059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.757059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.942090 (E_RNA)
where:
Base-Base interactions energy: -430.606
where: short stacking energy: -169.474
Base-Backbone interact. energy: -0.002
local terms energy: -155.333808
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -586.175203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.175203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.535487 (E_RNA)
where:
Base-Base interactions energy: -425.261
where: short stacking energy: -169.674
Base-Backbone interact. energy: -0.083
local terms energy: -163.314884
where:
bonds (distance) C4'-P energy: -31.190
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -25.201
tors. eta vs tors. theta energy: -48.995
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.123 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -572.390442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.390442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.582155 (E_RNA)
where:
Base-Base interactions energy: -412.361
where: short stacking energy: -157.874
Base-Backbone interact. energy: -0.334
local terms energy: -159.886683
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -47.557
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: 8
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -562.022543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.022543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.160350 (E_RNA)
where:
Base-Base interactions energy: -405.571
where: short stacking energy: -149.444
Base-Backbone interact. energy: -0.177
local terms energy: -156.412952
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -43.574
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: 2
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -550.034682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.034682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.317740 (E_RNA)
where:
Base-Base interactions energy: -409.637
where: short stacking energy: -156.485
Base-Backbone interact. energy: -0.010
local terms energy: -140.924461
where:
bonds (distance) C4'-P energy: -13.270
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -45.786
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -554.143808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.547951 (E_RNA)
where:
Base-Base interactions energy: -404.578
where: short stacking energy: -154.224
Base-Backbone interact. energy: -0.119
local terms energy: -150.365693
where:
bonds (distance) C4'-P energy: -20.206
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -539.761298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.761298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.110890 (E_RNA)
where:
Base-Base interactions energy: -394.401
where: short stacking energy: -155.129
Base-Backbone interact. energy: -0.103
local terms energy: -145.607765
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -27.753
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -44.398
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: 10
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -534.666734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.666734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.862940 (E_RNA)
where:
Base-Base interactions energy: -387.293
where: short stacking energy: -150.453
Base-Backbone interact. energy: -0.004
local terms energy: -147.566071
where:
bonds (distance) C4'-P energy: -22.586
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -44.942
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: 9
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -485.279633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.279633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.954432 (E_RNA)
where:
Base-Base interactions energy: -358.953
where: short stacking energy: -129.984
Base-Backbone interact. energy: -0.756
local terms energy: -126.618485
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -22.154
flat angles C4'-P-C4' energy: -25.831
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -35.521
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -481.975929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.975929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.881143 (E_RNA)
where:
Base-Base interactions energy: -365.519
where: short stacking energy: -135.375
Base-Backbone interact. energy: 0.994
local terms energy: -118.355685
where:
bonds (distance) C4'-P energy: -13.694
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -36.074
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: 1, replica: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -588.271286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.271286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.480183 (E_RNA)
where:
Base-Base interactions energy: -418.254
where: short stacking energy: -169.586
Base-Backbone interact. energy: -0.002
local terms energy: -170.224702
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -31.151
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -49.320
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: 3
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -573.310756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.310756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.689851 (E_RNA)
where:
Base-Base interactions energy: -411.274
where: short stacking energy: -164.221
Base-Backbone interact. energy: -0.231
local terms energy: -162.185200
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -31.150
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -51.009
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: 3, replica: 8
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -583.900539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.900539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.024434 (E_RNA)
where:
Base-Base interactions energy: -424.197
where: short stacking energy: -167.732
Base-Backbone interact. energy: -0.000
local terms energy: -159.826776
where:
bonds (distance) C4'-P energy: -19.891
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -27.926
tors. eta vs tors. theta energy: -50.979
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: 154
Temperature: 1.050000
Total energy: -569.016263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.016263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.141994 (E_RNA)
where:
Base-Base interactions energy: -417.235
where: short stacking energy: -165.520
Base-Backbone interact. energy: -0.157
local terms energy: -153.176450
where:
bonds (distance) C4'-P energy: -18.738
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -563.813456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.317825 (E_RNA)
where:
Base-Base interactions energy: -407.051
where: short stacking energy: -160.725
Base-Backbone interact. energy: -0.287
local terms energy: -156.980530
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -45.118
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: 6, replica: 2
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -570.632199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.632199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.732720 (E_RNA)
where:
Base-Base interactions energy: -418.279
where: short stacking energy: -164.567
Base-Backbone interact. energy: -0.244
local terms energy: -152.209963
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -46.508
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: 7, replica: 10
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -546.138822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.138822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.393869 (E_RNA)
where:
Base-Base interactions energy: -403.282
where: short stacking energy: -158.116
Base-Backbone interact. energy: -0.239
local terms energy: -142.873296
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -18.616
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -46.366
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: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -540.160527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.160527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.585575 (E_RNA)
where:
Base-Base interactions energy: -396.106
where: short stacking energy: -147.235
Base-Backbone interact. energy: -0.001
local terms energy: -144.628373
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -27.855
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -42.966
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -476.440933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.440933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.515249 (E_RNA)
where:
Base-Base interactions energy: -346.538
where: short stacking energy: -121.460
Base-Backbone interact. energy: 2.778
local terms energy: -133.754648
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -16.476
tors. eta vs tors. theta energy: -34.710
Dist. restrs. and SS energy: 1.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -454.044909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.044909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.912263 (E_RNA)
where:
Base-Base interactions energy: -340.152
where: short stacking energy: -128.947
Base-Backbone interact. energy: 1.757
local terms energy: -118.516673
where:
bonds (distance) C4'-P energy: -16.481
bonds (distance) P-C4' energy: -19.156
flat angles C4'-P-C4' energy: -25.757
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -33.640
Dist. restrs. and SS energy: 2.867 (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: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -588.028940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.028940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.494352 (E_RNA)
where:
Base-Base interactions energy: -417.001
where: short stacking energy: -163.899
Base-Backbone interact. energy: -0.241
local terms energy: -173.258481
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -32.955
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -26.023
tors. eta vs tors. theta energy: -47.739
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -575.926109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.926109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.185753 (E_RNA)
where:
Base-Base interactions energy: -424.564
where: short stacking energy: -167.309
Base-Backbone interact. energy: -0.002
local terms energy: -151.620489
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -48.220
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: 3
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -575.040559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.040559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.429794 (E_RNA)
where:
Base-Base interactions energy: -409.233
where: short stacking energy: -160.248
Base-Backbone interact. energy: -0.002
local terms energy: -166.195419
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -25.694
tors. eta vs tors. theta energy: -49.200
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: 4
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -566.579568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.579568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.691786 (E_RNA)
where:
Base-Base interactions energy: -420.647
where: short stacking energy: -165.663
Base-Backbone interact. energy: -0.001
local terms energy: -147.015203
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -564.615891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.615891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.040673 (E_RNA)
where:
Base-Base interactions energy: -409.442
where: short stacking energy: -158.873
Base-Backbone interact. energy: -0.073
local terms energy: -155.945676
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -45.408
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -550.750717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.750717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.886552 (E_RNA)
where:
Base-Base interactions energy: -391.786
where: short stacking energy: -153.555
Base-Backbone interact. energy: -0.005
local terms energy: -159.094999
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -47.885
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: 2
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -547.545164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.545164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.073166 (E_RNA)
where:
Base-Base interactions energy: -403.916
where: short stacking energy: -157.409
Base-Backbone interact. energy: -0.012
local terms energy: -144.592711
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -24.958
flat angles C4'-P-C4' energy: -25.756
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -474.815661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.311003 (E_RNA)
where:
Base-Base interactions energy: -351.949
where: short stacking energy: -132.303
Base-Backbone interact. energy: 1.481
local terms energy: -127.843188
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -23.655
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -34.129
Dist. restrs. and SS energy: 3.495 (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: 7
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -508.613996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.613996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.661624 (E_RNA)
where:
Base-Base interactions energy: -382.984
where: short stacking energy: -145.350
Base-Backbone interact. energy: -0.271
local terms energy: -127.546649
where:
bonds (distance) C4'-P energy: -24.107
bonds (distance) P-C4' energy: -15.046
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -42.663
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -472.108058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.108058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.733531 (E_RNA)
where:
Base-Base interactions energy: -346.462
where: short stacking energy: -132.110
Base-Backbone interact. energy: 2.279
local terms energy: -129.550758
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -10.071
tors. eta vs tors. theta energy: -38.394
Dist. restrs. and SS energy: 1.625 (S_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: 156
Temperature: 0.900000
Total energy: -582.700848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.700848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.862099 (E_RNA)
where:
Base-Base interactions energy: -430.540
where: short stacking energy: -169.889
Base-Backbone interact. energy: -0.003
local terms energy: -152.319141
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -22.686
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -48.007
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: 8
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -579.359894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.405139 (E_RNA)
where:
Base-Base interactions energy: -415.351
where: short stacking energy: -163.964
Base-Backbone interact. energy: -0.005
local terms energy: -164.049271
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -34.797
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -45.763
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: 3
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -568.839528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.839528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.004827 (E_RNA)
where:
Base-Base interactions energy: -422.679
where: short stacking energy: -166.519
Base-Backbone interact. energy: -0.175
local terms energy: -146.150970
where:
bonds (distance) C4'-P energy: -16.178
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -46.252
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: 4, replica: 4
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -556.609079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.609079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.799542 (E_RNA)
where:
Base-Base interactions energy: -406.889
where: short stacking energy: -162.058
Base-Backbone interact. energy: -0.002
local terms energy: -149.908288
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -562.946852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.946852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.152527 (E_RNA)
where:
Base-Base interactions energy: -412.217
where: short stacking energy: -162.729
Base-Backbone interact. energy: -0.235
local terms energy: -150.700023
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -26.946
flat angles C4'-P-C4' energy: -26.008
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -48.491
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: 6, replica: 10
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -548.976736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.976736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.811222 (E_RNA)
where:
Base-Base interactions energy: -394.771
where: short stacking energy: -158.267
Base-Backbone interact. energy: -0.008
local terms energy: -155.670122
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -29.184
flat angles C4'-P-C4' energy: -30.503
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -44.890
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -548.954179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.347741 (E_RNA)
where:
Base-Base interactions energy: -392.552
where: short stacking energy: -159.649
Base-Backbone interact. energy: -0.008
local terms energy: -156.787935
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -25.817
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -20.056
tors. eta vs tors. theta energy: -49.474
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: 5
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -472.385549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.385549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.233027 (E_RNA)
where:
Base-Base interactions energy: -349.568
where: short stacking energy: -125.819
Base-Backbone interact. energy: 1.472
local terms energy: -130.137210
where:
bonds (distance) C4'-P energy: -21.985
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -17.301
tors. eta vs tors. theta energy: -33.178
Dist. restrs. and SS energy: 5.847 (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: 7
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -526.367493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.367493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.335199 (E_RNA)
where:
Base-Base interactions energy: -385.889
where: short stacking energy: -149.013
Base-Backbone interact. energy: -0.006
local terms energy: -141.440861
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -43.724
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: 10, replica: 9
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -477.800491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.800491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.192169 (E_RNA)
where:
Base-Base interactions energy: -358.735
where: short stacking energy: -138.141
Base-Backbone interact. energy: 1.030
local terms energy: -123.044446
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -24.922
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -34.916
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -592.095488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.095488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.309961 (E_RNA)
where:
Base-Base interactions energy: -419.120
where: short stacking energy: -162.745
Base-Backbone interact. energy: -0.156
local terms energy: -173.033893
where:
bonds (distance) C4'-P energy: -31.750
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -27.237
tors. eta vs tors. theta energy: -50.055
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: 3
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -583.806457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.806457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.051582 (E_RNA)
where:
Base-Base interactions energy: -425.317
where: short stacking energy: -170.389
Base-Backbone interact. energy: -0.000
local terms energy: -158.734075
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -23.548
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -50.937
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: 3, replica: 8
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -570.209123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.209123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.337451 (E_RNA)
where:
Base-Base interactions energy: -413.216
where: short stacking energy: -162.858
Base-Backbone interact. energy: -0.002
local terms energy: -157.119885
where:
bonds (distance) C4'-P energy: -23.652
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -48.379
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: 6
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -570.322509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.322509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.630957 (E_RNA)
where:
Base-Base interactions energy: -410.400
where: short stacking energy: -161.423
Base-Backbone interact. energy: -0.101
local terms energy: -160.129583
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -26.042
tors. eta vs tors. theta energy: -47.648
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: 5, replica: 4
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -555.492999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.492999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.812404 (E_RNA)
where:
Base-Base interactions energy: -401.896
where: short stacking energy: -160.812
Base-Backbone interact. energy: -0.125
local terms energy: -153.791874
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -31.027
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -47.803
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: 6, replica: 10
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -550.733806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.733806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.119415 (E_RNA)
where:
Base-Base interactions energy: -410.728
where: short stacking energy: -159.377
Base-Backbone interact. energy: -0.129
local terms energy: -140.262437
where:
bonds (distance) C4'-P energy: -15.294
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -47.529
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: 7, replica: 2
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -548.720460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.720460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.171988 (E_RNA)
where:
Base-Base interactions energy: -403.917
where: short stacking energy: -159.825
Base-Backbone interact. energy: -0.126
local terms energy: -145.129100
where:
bonds (distance) C4'-P energy: -24.810
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -46.215
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: 8, replica: 7
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -537.533227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.533227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.279558 (E_RNA)
where:
Base-Base interactions energy: -391.056
where: short stacking energy: -156.202
Base-Backbone interact. energy: -0.006
local terms energy: -147.216776
where:
bonds (distance) C4'-P energy: -19.979
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.746 (S_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: 157
Temperature: 1.300000
Total energy: -478.401900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.401900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.099321 (E_RNA)
where:
Base-Base interactions energy: -344.633
where: short stacking energy: -130.785
Base-Backbone interact. energy: -0.693
local terms energy: -136.774036
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -38.987
Dist. restrs. and SS energy: 3.697 (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: 9
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -471.097883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.097883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.474544 (E_RNA)
where:
Base-Base interactions energy: -353.183
where: short stacking energy: -135.516
Base-Backbone interact. energy: 1.204
local terms energy: -122.254970
where:
bonds (distance) C4'-P energy: -18.530
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -24.840
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -36.220
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.759 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -597.993343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.993343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.237511 (E_RNA)
where:
Base-Base interactions energy: -427.153
where: short stacking energy: -173.292
Base-Backbone interact. energy: -0.000
local terms energy: -171.084552
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -28.553
tors. eta vs tors. theta energy: -48.943
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: 1
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -576.140320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.140320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.577973 (E_RNA)
where:
Base-Base interactions energy: -419.757
where: short stacking energy: -168.522
Base-Backbone interact. energy: -0.041
local terms energy: -156.780328
where:
bonds (distance) C4'-P energy: -28.808
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -46.773
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: 3, replica: 8
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -572.563162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.563162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.014535 (E_RNA)
where:
Base-Base interactions energy: -416.455
where: short stacking energy: -163.698
Base-Backbone interact. energy: -0.003
local terms energy: -156.556735
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -25.488
flat angles C4'-P-C4' energy: -34.420
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -49.104
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: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -577.079375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.079375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.525076 (E_RNA)
where:
Base-Base interactions energy: -412.750
where: short stacking energy: -164.226
Base-Backbone interact. energy: -0.000
local terms energy: -164.775116
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -27.138
flat angles C4'-P-C4' energy: -34.841
flat angles P-C4'-P energy: -26.775
tors. eta vs tors. theta energy: -48.073
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: 5, replica: 10
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -570.675791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.675791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.823690 (E_RNA)
where:
Base-Base interactions energy: -416.481
where: short stacking energy: -166.363
Base-Backbone interact. energy: -0.000
local terms energy: -154.342496
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -545.262197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.262197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.338395 (E_RNA)
where:
Base-Base interactions energy: -404.663
where: short stacking energy: -157.554
Base-Backbone interact. energy: -0.070
local terms energy: -140.606124
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -20.467
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -17.867
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -534.088413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.088413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.456931 (E_RNA)
where:
Base-Base interactions energy: -395.764
where: short stacking energy: -155.014
Base-Backbone interact. energy: -0.401
local terms energy: -139.291477
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -21.094
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -17.893
tors. eta vs tors. theta energy: -42.542
Dist. restrs. and SS energy: 1.369 (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: 2
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -525.325345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.325345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.570267 (E_RNA)
where:
Base-Base interactions energy: -392.580
where: short stacking energy: -153.960
Base-Backbone interact. energy: -0.044
local terms energy: -133.945909
where:
bonds (distance) C4'-P energy: -16.071
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -44.725
Dist. restrs. and SS energy: 1.245 (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: 9
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -456.186066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.186066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.136022 (E_RNA)
where:
Base-Base interactions energy: -340.359
where: short stacking energy: -122.331
Base-Backbone interact. energy: -0.644
local terms energy: -116.132770
where:
bonds (distance) C4'-P energy: -24.377
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -10.702
tors. eta vs tors. theta energy: -32.763
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: 10, replica: 5
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -454.945522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.945522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.763441 (E_RNA)
where:
Base-Base interactions energy: -340.811
where: short stacking energy: -130.337
Base-Backbone interact. energy: -2.100
local terms energy: -117.851767
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -17.535
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -17.874
tors. eta vs tors. theta energy: -31.461
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: 3
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -589.655975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.655975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.106524 (E_RNA)
where:
Base-Base interactions energy: -425.046
where: short stacking energy: -172.341
Base-Backbone interact. energy: -0.001
local terms energy: -165.059810
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -49.413
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: 2, replica: 1
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -587.524721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.524721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.713380 (E_RNA)
where:
Base-Base interactions energy: -419.051
where: short stacking energy: -171.618
Base-Backbone interact. energy: -0.617
local terms energy: -168.045037
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -32.584
flat angles C4'-P-C4' energy: -34.426
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -48.663
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: 3, replica: 8
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -566.254949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.254949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.676994 (E_RNA)
where:
Base-Base interactions energy: -422.836
where: short stacking energy: -166.459
Base-Backbone interact. energy: -0.070
local terms energy: -143.770864
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -21.061
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -18.879
tors. eta vs tors. theta energy: -49.000
Dist. restrs. and SS energy: 0.422 (S_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: 159
Temperature: 1.050000
Total energy: -573.254788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.254788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.700193 (E_RNA)
where:
Base-Base interactions energy: -417.532
where: short stacking energy: -168.711
Base-Backbone interact. energy: -0.042
local terms energy: -156.155525
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -20.712
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -26.454
tors. eta vs tors. theta energy: -50.368
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -563.535012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.535012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.970540 (E_RNA)
where:
Base-Base interactions energy: -408.614
where: short stacking energy: -156.160
Base-Backbone interact. energy: -0.002
local terms energy: -155.354409
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -49.233
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: 6, replica: 7
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -548.964300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.964300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.010995 (E_RNA)
where:
Base-Base interactions energy: -402.761
where: short stacking energy: -159.378
Base-Backbone interact. energy: -0.001
local terms energy: -146.272648
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -24.495
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -47.815
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -531.218384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.218384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.428396 (E_RNA)
where:
Base-Base interactions energy: -400.353
where: short stacking energy: -155.864
Base-Backbone interact. energy: -0.597
local terms energy: -130.478246
where:
bonds (distance) C4'-P energy: -22.561
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -18.191
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -45.163
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: 159
Temperature: 1.250000
Total energy: -526.772881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.772881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.019068 (E_RNA)
where:
Base-Base interactions energy: -383.779
where: short stacking energy: -149.107
Base-Backbone interact. energy: -0.605
local terms energy: -142.635850
where:
bonds (distance) C4'-P energy: -31.207
bonds (distance) P-C4' energy: -18.450
flat angles C4'-P-C4' energy: -23.515
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -44.378
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: 9
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -457.151435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.151435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.305149 (E_RNA)
where:
Base-Base interactions energy: -346.220
where: short stacking energy: -130.731
Base-Backbone interact. energy: 0.721
local terms energy: -112.805608
where:
bonds (distance) C4'-P energy: -17.890
bonds (distance) P-C4' energy: -19.767
flat angles C4'-P-C4' energy: -21.319
flat angles P-C4'-P energy: -17.939
tors. eta vs tors. theta energy: -35.890
Dist. restrs. and SS energy: 1.154 (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: 5
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -462.646837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.646837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.459488 (E_RNA)
where:
Base-Base interactions energy: -338.886
where: short stacking energy: -120.838
Base-Backbone interact. energy: 1.483
local terms energy: -131.056667
where:
bonds (distance) C4'-P energy: -26.232
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -27.383
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -27.803
Dist. restrs. and SS energy: 5.813 (S_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: 160
Temperature: 0.900000
Total energy: -583.957025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.957025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.959234 (E_RNA)
where:
Base-Base interactions energy: -423.747
where: short stacking energy: -161.615
Base-Backbone interact. energy: -0.008
local terms energy: -160.204480
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -589.169315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.169315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.657617 (E_RNA)
where:
Base-Base interactions energy: -422.073
where: short stacking energy: -174.534
Base-Backbone interact. energy: -0.005
local terms energy: -167.580187
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -33.120
flat angles C4'-P-C4' energy: -36.248
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -51.663
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: 10
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -579.191882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.191882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.415018 (E_RNA)
where:
Base-Base interactions energy: -418.887
where: short stacking energy: -170.265
Base-Backbone interact. energy: -0.001
local terms energy: -160.527441
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -48.168
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -567.005700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.209404 (E_RNA)
where:
Base-Base interactions energy: -420.076
where: short stacking energy: -160.334
Base-Backbone interact. energy: -0.229
local terms energy: -146.904338
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -47.131
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: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -553.664158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.664158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.891563 (E_RNA)
where:
Base-Base interactions energy: -406.112
where: short stacking energy: -165.333
Base-Backbone interact. energy: -0.001
local terms energy: -149.127222
where:
bonds (distance) C4'-P energy: -19.030
bonds (distance) P-C4' energy: -25.968
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -48.629
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -558.186887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.186887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.236896 (E_RNA)
where:
Base-Base interactions energy: -398.069
where: short stacking energy: -159.070
Base-Backbone interact. energy: -0.004
local terms energy: -160.728140
where:
bonds (distance) C4'-P energy: -29.220
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -539.072526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.072526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.381725 (E_RNA)
where:
Base-Base interactions energy: -394.567
where: short stacking energy: -157.884
Base-Backbone interact. energy: -0.011
local terms energy: -144.803551
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -46.410
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: 4
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -510.274075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.274075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.778058 (E_RNA)
where:
Base-Base interactions energy: -385.647
where: short stacking energy: -147.072
Base-Backbone interact. energy: -0.019
local terms energy: -125.111739
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -13.961
flat angles C4'-P-C4' energy: -23.171
flat angles P-C4'-P energy: -17.778
tors. eta vs tors. theta energy: -45.276
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: 9, replica: 9
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -468.690309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.690309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.793534 (E_RNA)
where:
Base-Base interactions energy: -350.177
where: short stacking energy: -132.117
Base-Backbone interact. energy: -0.582
local terms energy: -121.034568
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -30.964
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -32.754
Dist. restrs. and SS energy: 3.103 (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: 5
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -457.505159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.505159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.733331 (E_RNA)
where:
Base-Base interactions energy: -338.206
where: short stacking energy: -125.452
Base-Backbone interact. energy: 1.229
local terms energy: -121.756480
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -18.390
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -30.724
Dist. restrs. and SS energy: 1.228 (S_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: 161
Temperature: 0.900000
Total energy: -590.002459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.002459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.077841 (E_RNA)
where:
Base-Base interactions energy: -425.818
where: short stacking energy: -163.632
Base-Backbone interact. energy: -0.005
local terms energy: -164.255008
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -29.206
tors. eta vs tors. theta energy: -49.013
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: 10
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -585.425859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.425859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.611766 (E_RNA)
where:
Base-Base interactions energy: -422.875
where: short stacking energy: -171.671
Base-Backbone interact. energy: -0.008
local terms energy: -162.728628
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -51.334
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: 3, replica: 3
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -561.042079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.042079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.240508 (E_RNA)
where:
Base-Base interactions energy: -405.799
where: short stacking energy: -158.727
Base-Backbone interact. energy: -0.025
local terms energy: -155.416695
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -47.291
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: 6
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -566.815445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.815445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.105415 (E_RNA)
where:
Base-Base interactions energy: -405.779
where: short stacking energy: -161.080
Base-Backbone interact. energy: -0.001
local terms energy: -161.325243
where:
bonds (distance) C4'-P energy: -25.353
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -48.155
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: 8
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -573.412398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.412398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.798007 (E_RNA)
where:
Base-Base interactions energy: -416.423
where: short stacking energy: -161.694
Base-Backbone interact. energy: -0.001
local terms energy: -157.374273
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -26.083
tors. eta vs tors. theta energy: -49.018
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: 6, replica: 2
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -552.074546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.473312 (E_RNA)
where:
Base-Base interactions energy: -409.669
where: short stacking energy: -162.371
Base-Backbone interact. energy: -0.292
local terms energy: -142.512247
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -27.446
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -46.399
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: 7
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -549.994168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.994168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.630207 (E_RNA)
where:
Base-Base interactions energy: -396.010
where: short stacking energy: -155.170
Base-Backbone interact. energy: -0.008
local terms energy: -155.161383
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -30.880
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -42.035
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -491.133054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.133054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.688830 (E_RNA)
where:
Base-Base interactions energy: -354.757
where: short stacking energy: -142.327
Base-Backbone interact. energy: -0.550
local terms energy: -136.591193
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -24.432
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -15.561
tors. eta vs tors. theta energy: -36.523
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -519.554007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.554007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.537467 (E_RNA)
where:
Base-Base interactions energy: -387.450
where: short stacking energy: -150.889
Base-Backbone interact. energy: -0.002
local terms energy: -133.085362
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -27.970
flat angles P-C4'-P energy: -16.950
tors. eta vs tors. theta energy: -42.573
Dist. restrs. and SS energy: 0.983 (S_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: 161
Temperature: 1.350000
Total energy: -463.777681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.777681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.545414 (E_RNA)
where:
Base-Base interactions energy: -349.011
where: short stacking energy: -127.485
Base-Backbone interact. energy: 1.983
local terms energy: -117.518101
where:
bonds (distance) C4'-P energy: -14.001
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -24.042
flat angles P-C4'-P energy: -16.748
tors. eta vs tors. theta energy: -36.767
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: 10
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -596.054927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.054927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.276739 (E_RNA)
where:
Base-Base interactions energy: -432.453
where: short stacking energy: -175.122
Base-Backbone interact. energy: -0.003
local terms energy: -163.821476
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -25.275
tors. eta vs tors. theta energy: -50.109
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: 1
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -585.374296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.374296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.666535 (E_RNA)
where:
Base-Base interactions energy: -426.727
where: short stacking energy: -170.717
Base-Backbone interact. energy: -0.061
local terms energy: -158.878126
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -50.362
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: 3, replica: 6
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -572.351470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.351470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.571317 (E_RNA)
where:
Base-Base interactions energy: -415.362
where: short stacking energy: -159.054
Base-Backbone interact. energy: -0.002
local terms energy: -157.207229
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -23.929
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -28.184
tors. eta vs tors. theta energy: -47.242
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: 3
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -552.380125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.380125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.763746 (E_RNA)
where:
Base-Base interactions energy: -401.210
where: short stacking energy: -155.255
Base-Backbone interact. energy: -0.105
local terms energy: -151.448493
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -24.347
flat angles C4'-P-C4' energy: -34.826
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -45.883
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: 2
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -555.990033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.990033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.268924 (E_RNA)
where:
Base-Base interactions energy: -416.063
where: short stacking energy: -158.507
Base-Backbone interact. energy: -0.840
local terms energy: -139.365800
where:
bonds (distance) C4'-P energy: -18.113
bonds (distance) P-C4' energy: -22.296
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -45.109
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: 6, replica: 8
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -554.641795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.641795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.018477 (E_RNA)
where:
Base-Base interactions energy: -403.511
where: short stacking energy: -157.539
Base-Backbone interact. energy: -0.160
local terms energy: -151.346925
where:
bonds (distance) C4'-P energy: -22.897
bonds (distance) P-C4' energy: -26.416
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -45.789
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: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -550.943861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.943861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.514156 (E_RNA)
where:
Base-Base interactions energy: -402.300
where: short stacking energy: -158.576
Base-Backbone interact. energy: -0.082
local terms energy: -149.132217
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -28.218
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -50.751
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: 8, replica: 9
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -498.127317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.665449 (E_RNA)
where:
Base-Base interactions energy: -360.575
where: short stacking energy: -141.779
Base-Backbone interact. energy: -0.235
local terms energy: -137.855161
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -37.659
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: 9, replica: 4
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -516.925067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.925067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.545620 (E_RNA)
where:
Base-Base interactions energy: -377.584
where: short stacking energy: -143.072
Base-Backbone interact. energy: -0.681
local terms energy: -139.859979
where:
bonds (distance) C4'-P energy: -24.142
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -26.819
flat angles P-C4'-P energy: -21.986
tors. eta vs tors. theta energy: -40.346
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -475.273390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.273390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.646687 (E_RNA)
where:
Base-Base interactions energy: -366.669
where: short stacking energy: -146.625
Base-Backbone interact. energy: 4.074
local terms energy: -113.051433
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -17.407
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -33.147
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: 1, replica: 10
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -592.719150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.719150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.888093 (E_RNA)
where:
Base-Base interactions energy: -422.595
where: short stacking energy: -169.909
Base-Backbone interact. energy: -0.011
local terms energy: -170.282565
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -51.465
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: 2, replica: 6
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -583.263316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.263316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.508467 (E_RNA)
where:
Base-Base interactions energy: -418.520
where: short stacking energy: -167.299
Base-Backbone interact. energy: -0.004
local terms energy: -164.984202
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -24.964
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -28.133
tors. eta vs tors. theta energy: -47.823
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: 3, replica: 1
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -574.526837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.526837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.672394 (E_RNA)
where:
Base-Base interactions energy: -421.867
where: short stacking energy: -167.561
Base-Backbone interact. energy: -0.003
local terms energy: -152.802723
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -26.413
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -49.270
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: 2
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -569.731808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.731808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.193217 (E_RNA)
where:
Base-Base interactions energy: -415.641
where: short stacking energy: -160.395
Base-Backbone interact. energy: -0.034
local terms energy: -154.518476
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -47.571
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: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -557.475573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.475573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.610096 (E_RNA)
where:
Base-Base interactions energy: -409.199
where: short stacking energy: -160.999
Base-Backbone interact. energy: -0.213
local terms energy: -148.198383
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -25.147
flat angles C4'-P-C4' energy: -24.243
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -46.342
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: 6, replica: 8
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -549.219666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.219666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.681314 (E_RNA)
where:
Base-Base interactions energy: -407.640
where: short stacking energy: -150.652
Base-Backbone interact. energy: -0.000
local terms energy: -142.644203
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -43.472
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -547.593874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.593874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.003531 (E_RNA)
where:
Base-Base interactions energy: -407.127
where: short stacking energy: -162.109
Base-Backbone interact. energy: -0.023
local terms energy: -140.853587
where:
bonds (distance) C4'-P energy: -16.391
bonds (distance) P-C4' energy: -29.459
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -46.268
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: 8, replica: 4
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -535.794562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.794562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.047269 (E_RNA)
where:
Base-Base interactions energy: -395.101
where: short stacking energy: -151.033
Base-Backbone interact. energy: -0.037
local terms energy: -141.464683
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -470.767704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.767704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.975715 (E_RNA)
where:
Base-Base interactions energy: -345.634
where: short stacking energy: -132.791
Base-Backbone interact. energy: 1.287
local terms energy: -127.692483
where:
bonds (distance) C4'-P energy: -19.786
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -29.966
flat angles P-C4'-P energy: -18.382
tors. eta vs tors. theta energy: -33.991
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -470.722803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.722803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.338021 (E_RNA)
where:
Base-Base interactions energy: -365.093
where: short stacking energy: -133.085
Base-Backbone interact. energy: -0.226
local terms energy: -106.018540
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -21.145
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -31.271
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -593.361775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.361775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.481678 (E_RNA)
where:
Base-Base interactions energy: -424.804
where: short stacking energy: -166.941
Base-Backbone interact. energy: -0.004
local terms energy: -168.674077
where:
bonds (distance) C4'-P energy: -28.922
bonds (distance) P-C4' energy: -33.122
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -48.033
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: 164
Temperature: 0.950000
Total energy: -590.338492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.338492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.352435 (E_RNA)
where:
Base-Base interactions energy: -425.811
where: short stacking energy: -170.492
Base-Backbone interact. energy: -0.000
local terms energy: -164.541256
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -51.073
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -564.206983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.206983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.290262 (E_RNA)
where:
Base-Base interactions energy: -419.392
where: short stacking energy: -164.232
Base-Backbone interact. energy: -0.038
local terms energy: -144.860169
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -26.935
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -41.003
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -560.975654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.975654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.202429 (E_RNA)
where:
Base-Base interactions energy: -410.645
where: short stacking energy: -166.326
Base-Backbone interact. energy: -0.057
local terms energy: -150.499504
where:
bonds (distance) C4'-P energy: -17.558
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -27.138
tors. eta vs tors. theta energy: -44.865
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: 8
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -555.957217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.957217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.333051 (E_RNA)
where:
Base-Base interactions energy: -406.585
where: short stacking energy: -158.471
Base-Backbone interact. energy: -0.063
local terms energy: -151.044205
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -44.078
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -539.737412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.737412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.065884 (E_RNA)
where:
Base-Base interactions energy: -395.867
where: short stacking energy: -148.958
Base-Backbone interact. energy: -1.001
local terms energy: -143.198247
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -25.544
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -41.450
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: 7, replica: 4
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -539.053159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.053159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.697369 (E_RNA)
where:
Base-Base interactions energy: -397.163
where: short stacking energy: -160.673
Base-Backbone interact. energy: -0.113
local terms energy: -142.421418
where:
bonds (distance) C4'-P energy: -13.268
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -46.597
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: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -537.606366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.606366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.080118 (E_RNA)
where:
Base-Base interactions energy: -391.415
where: short stacking energy: -152.272
Base-Backbone interact. energy: 0.908
local terms energy: -147.688939
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -17.015
tors. eta vs tors. theta energy: -50.094
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -462.219755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.219755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.623668 (E_RNA)
where:
Base-Base interactions energy: -325.882
where: short stacking energy: -119.828
Base-Backbone interact. energy: -1.263
local terms energy: -138.478882
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -30.336
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -17.401
tors. eta vs tors. theta energy: -31.036
Dist. restrs. and SS energy: 3.404 (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: 5
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -441.664168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.613106 (E_RNA)
where:
Base-Base interactions energy: -334.403
where: short stacking energy: -124.638
Base-Backbone interact. energy: 1.313
local terms energy: -109.522968
where:
bonds (distance) C4'-P energy: -21.038
bonds (distance) P-C4' energy: -20.386
flat angles C4'-P-C4' energy: -22.624
flat angles P-C4'-P energy: -15.508
tors. eta vs tors. theta energy: -29.968
Dist. restrs. and SS energy: 0.949 (S_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: 165
Temperature: 0.900000
Total energy: -593.615712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.615712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.883407 (E_RNA)
where:
Base-Base interactions energy: -430.960
where: short stacking energy: -167.661
Base-Backbone interact. energy: -0.001
local terms energy: -162.922676
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -49.272
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: 6
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -578.113954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.113954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.221186 (E_RNA)
where:
Base-Base interactions energy: -424.894
where: short stacking energy: -164.475
Base-Backbone interact. energy: -0.004
local terms energy: -155.060694
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -574.151617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.151617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.377174 (E_RNA)
where:
Base-Base interactions energy: -419.284
where: short stacking energy: -164.429
Base-Backbone interact. energy: -0.083
local terms energy: -155.009620
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -48.532
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: 4, replica: 8
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -566.572824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.572824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.630543 (E_RNA)
where:
Base-Base interactions energy: -413.963
where: short stacking energy: -163.988
Base-Backbone interact. energy: -0.147
local terms energy: -153.941210
where:
bonds (distance) C4'-P energy: -22.904
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -36.517
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -45.285
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -548.377537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.377537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.560795 (E_RNA)
where:
Base-Base interactions energy: -407.660
where: short stacking energy: -158.066
Base-Backbone interact. energy: 1.394
local terms energy: -142.294334
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -42.757
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: 4
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -554.594287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.594287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.940370 (E_RNA)
where:
Base-Base interactions energy: -406.347
where: short stacking energy: -156.957
Base-Backbone interact. energy: -0.212
local terms energy: -148.381512
where:
bonds (distance) C4'-P energy: -23.048
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -47.474
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: 3
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -536.325174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.325174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.588577 (E_RNA)
where:
Base-Base interactions energy: -389.241
where: short stacking energy: -152.428
Base-Backbone interact. energy: -0.082
local terms energy: -147.265751
where:
bonds (distance) C4'-P energy: -18.499
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -27.714
flat angles P-C4'-P energy: -27.969
tors. eta vs tors. theta energy: -46.068
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: 8, replica: 7
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -545.037555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.037555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.127125 (E_RNA)
where:
Base-Base interactions energy: -403.066
where: short stacking energy: -153.577
Base-Backbone interact. energy: -0.104
local terms energy: -144.739654
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -44.185
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -467.528726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.528726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.917426 (E_RNA)
where:
Base-Base interactions energy: -336.523
where: short stacking energy: -120.953
Base-Backbone interact. energy: -0.290
local terms energy: -131.104879
where:
bonds (distance) C4'-P energy: -20.578
bonds (distance) P-C4' energy: -28.766
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -34.417
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: 10, replica: 5
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -458.074891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.074891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.281325 (E_RNA)
where:
Base-Base interactions energy: -342.451
where: short stacking energy: -124.263
Base-Backbone interact. energy: 3.159
local terms energy: -118.989704
where:
bonds (distance) C4'-P energy: -13.753
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -21.351
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -31.754
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: 1, replica: 10
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -584.805597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.805597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.009350 (E_RNA)
where:
Base-Base interactions energy: -425.998
where: short stacking energy: -168.988
Base-Backbone interact. energy: -0.021
local terms energy: -159.307227
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -27.891
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -49.753
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -580.557954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.557954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.732264 (E_RNA)
where:
Base-Base interactions energy: -419.002
where: short stacking energy: -165.266
Base-Backbone interact. energy: -0.004
local terms energy: -162.327110
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -26.785
flat angles C4'-P-C4' energy: -36.394
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -565.951152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.951152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.065665 (E_RNA)
where:
Base-Base interactions energy: -411.525
where: short stacking energy: -155.351
Base-Backbone interact. energy: -0.139
local terms energy: -155.715490
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -26.545
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -49.415
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -566.724236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.724236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.740767 (E_RNA)
where:
Base-Base interactions energy: -411.912
where: short stacking energy: -164.586
Base-Backbone interact. energy: -0.004
local terms energy: -154.824887
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -35.158
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -47.291
Dist. restrs. and SS energy: 0.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -555.038008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.038008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.507587 (E_RNA)
where:
Base-Base interactions energy: -403.105
where: short stacking energy: -159.045
Base-Backbone interact. energy: -0.003
local terms energy: -152.399589
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -46.043
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: 6, replica: 1
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -536.886657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.886657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.124142 (E_RNA)
where:
Base-Base interactions energy: -401.872
where: short stacking energy: -157.547
Base-Backbone interact. energy: -0.052
local terms energy: -135.199613
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -24.358
flat angles C4'-P-C4' energy: -20.788
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -44.242
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: 7, replica: 7
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -539.868797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.868797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.066205 (E_RNA)
where:
Base-Base interactions energy: -404.080
where: short stacking energy: -157.328
Base-Backbone interact. energy: -0.054
local terms energy: -135.958228
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -22.482
flat angles C4'-P-C4' energy: -29.077
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -43.844
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -514.814816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.814816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.277414 (E_RNA)
where:
Base-Base interactions energy: -379.812
where: short stacking energy: -143.551
Base-Backbone interact. energy: -0.007
local terms energy: -135.459029
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -14.290
tors. eta vs tors. theta energy: -41.947
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: 9, replica: 5
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -464.840453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.840453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.099126 (E_RNA)
where:
Base-Base interactions energy: -341.756
where: short stacking energy: -128.796
Base-Backbone interact. energy: -1.226
local terms energy: -122.117723
where:
bonds (distance) C4'-P energy: -19.901
bonds (distance) P-C4' energy: -19.366
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -18.188
tors. eta vs tors. theta energy: -34.599
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: 10, replica: 9
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -454.803672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.803672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.374461 (E_RNA)
where:
Base-Base interactions energy: -351.897
where: short stacking energy: -128.366
Base-Backbone interact. energy: -0.566
local terms energy: -102.911391
where:
bonds (distance) C4'-P energy: -15.095
bonds (distance) P-C4' energy: -14.622
flat angles C4'-P-C4' energy: -26.565
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -34.680
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: 10
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -589.112492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.112492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.209966 (E_RNA)
where:
Base-Base interactions energy: -426.211
where: short stacking energy: -166.065
Base-Backbone interact. energy: -0.572
local terms energy: -162.427402
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -48.738
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: 8
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -572.432074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.432074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.580676 (E_RNA)
where:
Base-Base interactions energy: -409.531
where: short stacking energy: -154.699
Base-Backbone interact. energy: -0.099
local terms energy: -162.950402
where:
bonds (distance) C4'-P energy: -30.785
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -46.176
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: 6
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -586.637682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.637682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.983990 (E_RNA)
where:
Base-Base interactions energy: -421.792
where: short stacking energy: -167.731
Base-Backbone interact. energy: -0.002
local terms energy: -165.189705
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -49.620
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: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -565.402363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.402363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.244816 (E_RNA)
where:
Base-Base interactions energy: -406.395
where: short stacking energy: -159.294
Base-Backbone interact. energy: -0.003
local terms energy: -159.846677
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -26.095
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -25.564
tors. eta vs tors. theta energy: -43.558
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: 5, replica: 4
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -564.971184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.971184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.023403 (E_RNA)
where:
Base-Base interactions energy: -403.385
where: short stacking energy: -157.809
Base-Backbone interact. energy: -0.004
local terms energy: -161.634281
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -544.277548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.277548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.645663 (E_RNA)
where:
Base-Base interactions energy: -390.744
where: short stacking energy: -153.607
Base-Backbone interact. energy: -0.425
local terms energy: -154.500862
where:
bonds (distance) C4'-P energy: -26.550
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -541.950243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.950243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.351829 (E_RNA)
where:
Base-Base interactions energy: -391.789
where: short stacking energy: -155.441
Base-Backbone interact. energy: -0.578
local terms energy: -149.984439
where:
bonds (distance) C4'-P energy: -23.940
bonds (distance) P-C4' energy: -24.658
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -47.872
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: 3
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -514.021102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.021102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.357529 (E_RNA)
where:
Base-Base interactions energy: -379.495
where: short stacking energy: -147.447
Base-Backbone interact. energy: -0.023
local terms energy: -134.839899
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -42.404
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: 9, replica: 5
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -459.366884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.366884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.432832 (E_RNA)
where:
Base-Base interactions energy: -335.136
where: short stacking energy: -120.118
Base-Backbone interact. energy: 0.222
local terms energy: -125.519683
where:
bonds (distance) C4'-P energy: -18.306
bonds (distance) P-C4' energy: -21.876
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -32.976
Dist. restrs. and SS energy: 1.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -488.760689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.760689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.129734 (E_RNA)
where:
Base-Base interactions energy: -363.797
where: short stacking energy: -129.781
Base-Backbone interact. energy: -0.266
local terms energy: -126.154292
where:
bonds (distance) C4'-P energy: -18.538
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -36.278
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -581.824764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.824764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.849412 (E_RNA)
where:
Base-Base interactions energy: -421.800
where: short stacking energy: -160.077
Base-Backbone interact. energy: -0.065
local terms energy: -159.984093
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -27.254
tors. eta vs tors. theta energy: -46.134
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: 10
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -586.289577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.289577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.455604 (E_RNA)
where:
Base-Base interactions energy: -428.623
where: short stacking energy: -165.342
Base-Backbone interact. energy: -0.004
local terms energy: -157.856261
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -34.917
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -47.447
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -567.248742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.248742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.613868 (E_RNA)
where:
Base-Base interactions energy: -412.743
where: short stacking energy: -161.114
Base-Backbone interact. energy: 0.085
local terms energy: -154.955060
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -44.722
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: 4, replica: 2
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -571.663895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.663895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.928692 (E_RNA)
where:
Base-Base interactions energy: -413.233
where: short stacking energy: -164.991
Base-Backbone interact. energy: -0.008
local terms energy: -158.688358
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -25.506
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -49.107
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: 4
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -560.887598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.887598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.199710 (E_RNA)
where:
Base-Base interactions energy: -420.657
where: short stacking energy: -164.648
Base-Backbone interact. energy: -0.004
local terms energy: -140.538479
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -25.047
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -46.079
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: 6, replica: 7
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -545.097338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.294935 (E_RNA)
where:
Base-Base interactions energy: -404.377
where: short stacking energy: -153.171
Base-Backbone interact. energy: -0.026
local terms energy: -140.891405
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -18.749
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -42.619
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: 1
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -538.817014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.817014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.982007 (E_RNA)
where:
Base-Base interactions energy: -393.851
where: short stacking energy: -146.543
Base-Backbone interact. energy: -0.004
local terms energy: -145.127074
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -23.840
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -45.103
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: 3
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -511.862537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.862537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.489660 (E_RNA)
where:
Base-Base interactions energy: -392.406
where: short stacking energy: -147.657
Base-Backbone interact. energy: -0.213
local terms energy: -119.870814
where:
bonds (distance) C4'-P energy: -20.931
bonds (distance) P-C4' energy: -9.297
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -41.869
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: 9, replica: 9
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -466.489471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.489471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.105634 (E_RNA)
where:
Base-Base interactions energy: -355.823
where: short stacking energy: -136.316
Base-Backbone interact. energy: 5.864
local terms energy: -117.257132
where:
bonds (distance) C4'-P energy: -18.186
bonds (distance) P-C4' energy: -21.484
flat angles C4'-P-C4' energy: -26.603
flat angles P-C4'-P energy: -17.523
tors. eta vs tors. theta energy: -33.462
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -457.883446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.883446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.099487 (E_RNA)
where:
Base-Base interactions energy: -339.425
where: short stacking energy: -119.398
Base-Backbone interact. energy: -1.518
local terms energy: -120.156843
where:
bonds (distance) C4'-P energy: -16.317
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -22.890
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -33.736
Dist. restrs. and SS energy: 3.216 (S_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: 169
Temperature: 0.900000
Total energy: -574.886118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.886118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.142039 (E_RNA)
where:
Base-Base interactions energy: -413.977
where: short stacking energy: -162.184
Base-Backbone interact. energy: 0.046
local terms energy: -161.211146
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -25.857
tors. eta vs tors. theta energy: -44.986
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: 10
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -571.347118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.347118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.668947 (E_RNA)
where:
Base-Base interactions energy: -411.506
where: short stacking energy: -156.037
Base-Backbone interact. energy: -0.103
local terms energy: -160.155656
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -31.152
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -50.148
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -576.522387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.749510 (E_RNA)
where:
Base-Base interactions energy: -410.951
where: short stacking energy: -161.818
Base-Backbone interact. energy: -0.000
local terms energy: -165.798258
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -31.678
flat angles C4'-P-C4' energy: -33.218
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -49.014
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: 4, replica: 4
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -562.046427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.046427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.188271 (E_RNA)
where:
Base-Base interactions energy: -411.308
where: short stacking energy: -159.845
Base-Backbone interact. energy: -0.003
local terms energy: -150.877159
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -28.571
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -44.187
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: 2
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -556.320922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.643264 (E_RNA)
where:
Base-Base interactions energy: -401.203
where: short stacking energy: -157.286
Base-Backbone interact. energy: -0.164
local terms energy: -155.276532
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -48.891
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: 1
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -547.340042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.340042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.638153 (E_RNA)
where:
Base-Base interactions energy: -407.329
where: short stacking energy: -161.383
Base-Backbone interact. energy: -0.001
local terms energy: -140.307713
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -11.991
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -43.832
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: 169
Temperature: 1.200000
Total energy: -538.520089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.520089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.687032 (E_RNA)
where:
Base-Base interactions energy: -400.130
where: short stacking energy: -153.397
Base-Backbone interact. energy: -0.339
local terms energy: -138.217376
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -30.350
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -11.973
tors. eta vs tors. theta energy: -44.105
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: 8, replica: 3
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -524.129238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.129238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.595354 (E_RNA)
where:
Base-Base interactions energy: -391.393
where: short stacking energy: -150.708
Base-Backbone interact. energy: -0.230
local terms energy: -132.972424
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -42.649
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: 9
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -478.688134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.688134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.485072 (E_RNA)
where:
Base-Base interactions energy: -347.726
where: short stacking energy: -134.845
Base-Backbone interact. energy: 4.649
local terms energy: -136.506213
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -37.966
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -431.849345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.849345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.280798 (E_RNA)
where:
Base-Base interactions energy: -326.887
where: short stacking energy: -121.003
Base-Backbone interact. energy: 6.585
local terms energy: -118.979202
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -25.836
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -29.595
Dist. restrs. and SS energy: 7.431 (S_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: 170
Temperature: 0.900000
Total energy: -582.271580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.271580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.440306 (E_RNA)
where:
Base-Base interactions energy: -421.915
where: short stacking energy: -170.289
Base-Backbone interact. energy: -0.023
local terms energy: -163.142282
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -49.616
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -585.081847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.442464 (E_RNA)
where:
Base-Base interactions energy: -422.729
where: short stacking energy: -168.711
Base-Backbone interact. energy: -0.042
local terms energy: -162.670917
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -48.420
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: 3, replica: 4
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -580.134955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.334983 (E_RNA)
where:
Base-Base interactions energy: -418.764
where: short stacking energy: -164.986
Base-Backbone interact. energy: -0.742
local terms energy: -160.829442
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -34.523
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -47.953
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: 6
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -570.882661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.882661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.034775 (E_RNA)
where:
Base-Base interactions energy: -414.015
where: short stacking energy: -156.038
Base-Backbone interact. energy: -0.000
local terms energy: -158.052359
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -32.477
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -47.327
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -553.058968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.058968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.540626 (E_RNA)
where:
Base-Base interactions energy: -399.623
where: short stacking energy: -159.829
Base-Backbone interact. energy: -0.186
local terms energy: -153.731661
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -45.387
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: 170
Temperature: 1.150000
Total energy: -555.429021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.429021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.882992 (E_RNA)
where:
Base-Base interactions energy: -408.960
where: short stacking energy: -169.163
Base-Backbone interact. energy: -0.016
local terms energy: -146.907747
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -48.296
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: 7, replica: 7
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -536.778239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.983808 (E_RNA)
where:
Base-Base interactions energy: -389.916
where: short stacking energy: -152.022
Base-Backbone interact. energy: -0.572
local terms energy: -146.495266
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -16.468
tors. eta vs tors. theta energy: -44.560
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: 3
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -531.155138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.155138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.500626 (E_RNA)
where:
Base-Base interactions energy: -392.087
where: short stacking energy: -150.844
Base-Backbone interact. energy: -0.050
local terms energy: -139.364217
where:
bonds (distance) C4'-P energy: -15.742
bonds (distance) P-C4' energy: -32.327
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -43.206
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: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -476.053623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.053623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.876464 (E_RNA)
where:
Base-Base interactions energy: -351.220
where: short stacking energy: -129.366
Base-Backbone interact. energy: 1.411
local terms energy: -127.067207
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -28.820
flat angles C4'-P-C4' energy: -25.466
flat angles P-C4'-P energy: -14.864
tors. eta vs tors. theta energy: -34.427
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: 10, replica: 9
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -444.365916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.365916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.830703 (E_RNA)
where:
Base-Base interactions energy: -336.997
where: short stacking energy: -124.463
Base-Backbone interact. energy: -0.433
local terms energy: -111.401411
where:
bonds (distance) C4'-P energy: -19.579
bonds (distance) P-C4' energy: -18.662
flat angles C4'-P-C4' energy: -19.464
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -34.514
Dist. restrs. and SS energy: 4.465 (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: 10
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -597.402075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.570437 (E_RNA)
where:
Base-Base interactions energy: -434.119
where: short stacking energy: -176.196
Base-Backbone interact. energy: -0.000
local terms energy: -166.775160
where:
bonds (distance) C4'-P energy: -29.700
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -24.429
tors. eta vs tors. theta energy: -49.484
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -583.433203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.433203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.577373 (E_RNA)
where:
Base-Base interactions energy: -426.283
where: short stacking energy: -166.557
Base-Backbone interact. energy: -0.001
local terms energy: -157.293586
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -53.042
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: 4
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -571.764508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.764508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.090368 (E_RNA)
where:
Base-Base interactions energy: -420.324
where: short stacking energy: -171.639
Base-Backbone interact. energy: -0.302
local terms energy: -151.465262
where:
bonds (distance) C4'-P energy: -24.395
bonds (distance) P-C4' energy: -22.754
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -26.565
tors. eta vs tors. theta energy: -47.141
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: 6
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -571.047904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.047904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.174024 (E_RNA)
where:
Base-Base interactions energy: -411.475
where: short stacking energy: -163.592
Base-Backbone interact. energy: -0.009
local terms energy: -161.932363
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -31.251
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -49.165
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.242 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -561.388327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.388327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.661373 (E_RNA)
where:
Base-Base interactions energy: -412.707
where: short stacking energy: -159.663
Base-Backbone interact. energy: -0.010
local terms energy: -148.944300
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -47.838
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: 7
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -556.471163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.043998 (E_RNA)
where:
Base-Base interactions energy: -399.337
where: short stacking energy: -157.187
Base-Backbone interact. energy: -0.027
local terms energy: -157.679553
where:
bonds (distance) C4'-P energy: -28.896
bonds (distance) P-C4' energy: -26.742
flat angles C4'-P-C4' energy: -32.008
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -47.747
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: 7, replica: 2
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -549.945202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.945202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.374545 (E_RNA)
where:
Base-Base interactions energy: -396.591
where: short stacking energy: -153.869
Base-Backbone interact. energy: -0.323
local terms energy: -153.460676
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -48.241
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: 8, replica: 3
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -530.647390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.647390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.363711 (E_RNA)
where:
Base-Base interactions energy: -387.090
where: short stacking energy: -152.806
Base-Backbone interact. energy: -0.002
local terms energy: -144.271439
where:
bonds (distance) C4'-P energy: -27.781
bonds (distance) P-C4' energy: -21.579
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -45.236
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: 5
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -457.446579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.446579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.942745 (E_RNA)
where:
Base-Base interactions energy: -346.041
where: short stacking energy: -131.327
Base-Backbone interact. energy: 1.931
local terms energy: -113.833359
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -24.907
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -32.811
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: 10, replica: 9
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -479.428961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.428961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.138957 (E_RNA)
where:
Base-Base interactions energy: -360.601
where: short stacking energy: -135.773
Base-Backbone interact. energy: 1.315
local terms energy: -125.320612
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -22.274
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -16.316
tors. eta vs tors. theta energy: -37.410
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -585.712945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.712945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.000055 (E_RNA)
where:
Base-Base interactions energy: -420.301
where: short stacking energy: -166.556
Base-Backbone interact. energy: -0.218
local terms energy: -166.116387
where:
bonds (distance) C4'-P energy: -31.596
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -46.945
Dist. restrs. and SS energy: 0.287 (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: 8
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -589.156883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.156883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.413758 (E_RNA)
where:
Base-Base interactions energy: -433.525
where: short stacking energy: -170.137
Base-Backbone interact. energy: -0.168
local terms energy: -155.721103
where:
bonds (distance) C4'-P energy: -20.291
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -48.042
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: 4
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -578.880376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.880376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.168323 (E_RNA)
where:
Base-Base interactions energy: -420.800
where: short stacking energy: -162.387
Base-Backbone interact. energy: -0.238
local terms energy: -158.130134
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -49.890
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: 4, replica: 6
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -564.488639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.488639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.190840 (E_RNA)
where:
Base-Base interactions energy: -421.668
where: short stacking energy: -164.143
Base-Backbone interact. energy: -0.043
local terms energy: -143.479269
where:
bonds (distance) C4'-P energy: -21.011
bonds (distance) P-C4' energy: -19.788
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -49.733
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: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -569.743177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.743177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.105850 (E_RNA)
where:
Base-Base interactions energy: -406.938
where: short stacking energy: -161.282
Base-Backbone interact. energy: -0.619
local terms energy: -162.548822
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -31.118
flat angles C4'-P-C4' energy: -30.438
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -49.527
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: 6, replica: 1
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -556.465705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.465705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.620346 (E_RNA)
where:
Base-Base interactions energy: -413.000
where: short stacking energy: -160.495
Base-Backbone interact. energy: -0.005
local terms energy: -143.616109
where:
bonds (distance) C4'-P energy: -21.583
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -46.381
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: 2
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -539.407269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.407269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.747440 (E_RNA)
where:
Base-Base interactions energy: -396.296
where: short stacking energy: -156.230
Base-Backbone interact. energy: -0.002
local terms energy: -143.450219
where:
bonds (distance) C4'-P energy: -20.078
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -31.442
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -46.226
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: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -530.183291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.183291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.705232 (E_RNA)
where:
Base-Base interactions energy: -395.129
where: short stacking energy: -155.978
Base-Backbone interact. energy: -1.087
local terms energy: -134.488590
where:
bonds (distance) C4'-P energy: -17.020
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -44.656
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: 9
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -466.702411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.127875 (E_RNA)
where:
Base-Base interactions energy: -354.206
where: short stacking energy: -131.965
Base-Backbone interact. energy: 0.179
local terms energy: -115.389338
where:
bonds (distance) C4'-P energy: -17.750
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -24.268
flat angles P-C4'-P energy: -15.122
tors. eta vs tors. theta energy: -34.698
Dist. restrs. and SS energy: 2.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -467.261916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.261916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.411197 (E_RNA)
where:
Base-Base interactions energy: -342.848
where: short stacking energy: -131.300
Base-Backbone interact. energy: 4.130
local terms energy: -130.693340
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -24.810
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -38.035
Dist. restrs. and SS energy: 2.149 (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: 10
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -589.469308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.469308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.618340 (E_RNA)
where:
Base-Base interactions energy: -428.991
where: short stacking energy: -169.456
Base-Backbone interact. energy: -0.002
local terms energy: -160.625201
where:
bonds (distance) C4'-P energy: -30.974
bonds (distance) P-C4' energy: -26.427
flat angles C4'-P-C4' energy: -30.145
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -49.402
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: 4
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -590.946962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.946962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.984821 (E_RNA)
where:
Base-Base interactions energy: -421.856
where: short stacking energy: -168.328
Base-Backbone interact. energy: -0.005
local terms energy: -169.124042
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -31.855
flat angles P-C4'-P energy: -27.119
tors. eta vs tors. theta energy: -49.953
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: 8
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -577.993948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.993948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.359983 (E_RNA)
where:
Base-Base interactions energy: -414.132
where: short stacking energy: -161.779
Base-Backbone interact. energy: -0.122
local terms energy: -164.105932
where:
bonds (distance) C4'-P energy: -26.418
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -49.729
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: 7
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -559.801601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.801601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.856242 (E_RNA)
where:
Base-Base interactions energy: -404.117
where: short stacking energy: -162.241
Base-Backbone interact. energy: -0.094
local terms energy: -155.645269
where:
bonds (distance) C4'-P energy: -23.503
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -34.524
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -47.681
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: 5, replica: 6
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -561.058860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.058860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.521427 (E_RNA)
where:
Base-Base interactions energy: -409.818
where: short stacking energy: -158.824
Base-Backbone interact. energy: -0.158
local terms energy: -151.545598
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -47.172
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: 6, replica: 2
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -543.206603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.206603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.442509 (E_RNA)
where:
Base-Base interactions energy: -403.705
where: short stacking energy: -156.420
Base-Backbone interact. energy: -0.073
local terms energy: -139.665092
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -21.280
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -45.050
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: 1
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -533.663007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.663007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.907763 (E_RNA)
where:
Base-Base interactions energy: -384.294
where: short stacking energy: -149.789
Base-Backbone interact. energy: -0.028
local terms energy: -150.585675
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -42.270
Dist. restrs. and SS energy: 1.245 (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: 173
Temperature: 1.250000
Total energy: -545.228251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.228251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.694790 (E_RNA)
where:
Base-Base interactions energy: -397.873
where: short stacking energy: -156.059
Base-Backbone interact. energy: -0.002
local terms energy: -147.820144
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -48.005
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: 9, replica: 9
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -479.558203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.558203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.203109 (E_RNA)
where:
Base-Base interactions energy: -361.938
where: short stacking energy: -131.499
Base-Backbone interact. energy: -1.114
local terms energy: -121.176159
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -10.294
tors. eta vs tors. theta energy: -34.970
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.025 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -458.789202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.789202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.814460 (E_RNA)
where:
Base-Base interactions energy: -353.846
where: short stacking energy: -128.219
Base-Backbone interact. energy: 1.934
local terms energy: -107.901906
where:
bonds (distance) C4'-P energy: -17.402
bonds (distance) P-C4' energy: -19.197
flat angles C4'-P-C4' energy: -28.676
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -29.575
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: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -583.437589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.437589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.760447 (E_RNA)
where:
Base-Base interactions energy: -432.823
where: short stacking energy: -170.484
Base-Backbone interact. energy: -0.004
local terms energy: -150.934026
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -48.839
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: 2, replica: 10
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -572.981569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.981569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.146115 (E_RNA)
where:
Base-Base interactions energy: -408.972
where: short stacking energy: -156.142
Base-Backbone interact. energy: -0.028
local terms energy: -164.922722
where:
bonds (distance) C4'-P energy: -30.019
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -569.154585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.154585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.408202 (E_RNA)
where:
Base-Base interactions energy: -409.451
where: short stacking energy: -159.340
Base-Backbone interact. energy: -0.003
local terms energy: -159.954063
where:
bonds (distance) C4'-P energy: -29.887
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -48.894
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: 4, replica: 8
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -570.943682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.943682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.137537 (E_RNA)
where:
Base-Base interactions energy: -409.110
where: short stacking energy: -159.970
Base-Backbone interact. energy: -0.548
local terms energy: -161.479587
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -31.310
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -46.609
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: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -566.670853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.670853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.828527 (E_RNA)
where:
Base-Base interactions energy: -404.536
where: short stacking energy: -151.343
Base-Backbone interact. energy: -0.098
local terms energy: -162.194207
where:
bonds (distance) C4'-P energy: -31.477
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -26.080
tors. eta vs tors. theta energy: -41.427
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: 6
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -544.244709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.244709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.875150 (E_RNA)
where:
Base-Base interactions energy: -401.600
where: short stacking energy: -160.408
Base-Backbone interact. energy: -0.830
local terms energy: -142.445626
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -44.178
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: 3
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -554.617605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.617605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.101771 (E_RNA)
where:
Base-Base interactions energy: -401.254
where: short stacking energy: -160.238
Base-Backbone interact. energy: -0.256
local terms energy: -153.592137
where:
bonds (distance) C4'-P energy: -17.425
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -35.043
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -51.002
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -536.436429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.436429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.821600 (E_RNA)
where:
Base-Base interactions energy: -397.329
where: short stacking energy: -150.940
Base-Backbone interact. energy: -0.025
local terms energy: -139.468127
where:
bonds (distance) C4'-P energy: -26.900
bonds (distance) P-C4' energy: -22.031
flat angles C4'-P-C4' energy: -28.845
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -39.870
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: 5
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -469.099882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.099882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.238207 (E_RNA)
where:
Base-Base interactions energy: -346.150
where: short stacking energy: -126.868
Base-Backbone interact. energy: 0.224
local terms energy: -125.311365
where:
bonds (distance) C4'-P energy: -22.808
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -33.982
Dist. restrs. and SS energy: 2.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -457.766030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.766030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.385313 (E_RNA)
where:
Base-Base interactions energy: -334.219
where: short stacking energy: -125.823
Base-Backbone interact. energy: -0.159
local terms energy: -125.110825
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -22.014
flat angles C4'-P-C4' energy: -27.153
flat angles P-C4'-P energy: -18.929
tors. eta vs tors. theta energy: -31.916
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -588.966755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.966755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.123720 (E_RNA)
where:
Base-Base interactions energy: -425.596
where: short stacking energy: -167.142
Base-Backbone interact. energy: -0.004
local terms energy: -163.524227
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -27.961
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -48.709
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: 7
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -580.341794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.341794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.740505 (E_RNA)
where:
Base-Base interactions energy: -412.616
where: short stacking energy: -164.599
Base-Backbone interact. energy: -0.000
local terms energy: -168.123971
where:
bonds (distance) C4'-P energy: -32.113
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -25.618
tors. eta vs tors. theta energy: -45.301
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: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -569.128791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.128791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.703325 (E_RNA)
where:
Base-Base interactions energy: -412.643
where: short stacking energy: -161.375
Base-Backbone interact. energy: -0.001
local terms energy: -157.059118
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -27.892
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -49.689
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -569.517560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.517560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.186516 (E_RNA)
where:
Base-Base interactions energy: -412.076
where: short stacking energy: -156.948
Base-Backbone interact. energy: -0.011
local terms energy: -158.486485
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -43.022
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -564.140073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.140073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.533650 (E_RNA)
where:
Base-Base interactions energy: -418.487
where: short stacking energy: -159.133
Base-Backbone interact. energy: -0.007
local terms energy: -146.039407
where:
bonds (distance) C4'-P energy: -26.582
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -43.285
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: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -559.535917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.535917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.705462 (E_RNA)
where:
Base-Base interactions energy: -412.278
where: short stacking energy: -163.235
Base-Backbone interact. energy: -0.123
local terms energy: -147.625087
where:
bonds (distance) C4'-P energy: -21.402
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -549.127465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.234865 (E_RNA)
where:
Base-Base interactions energy: -394.374
where: short stacking energy: -157.587
Base-Backbone interact. energy: -0.002
local terms energy: -154.858602
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -32.989
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -47.775
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: 8, replica: 5
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -472.646400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.646400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.321389 (E_RNA)
where:
Base-Base interactions energy: -352.906
where: short stacking energy: -127.583
Base-Backbone interact. energy: 0.726
local terms energy: -121.141708
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -35.671
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: 9, replica: 1
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -525.718262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.718262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.234964 (E_RNA)
where:
Base-Base interactions energy: -388.481
where: short stacking energy: -151.327
Base-Backbone interact. energy: -0.217
local terms energy: -137.537099
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -26.993
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -15.635
tors. eta vs tors. theta energy: -47.582
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: 10, replica: 9
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -469.901735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.901735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.586382 (E_RNA)
where:
Base-Base interactions energy: -359.703
where: short stacking energy: -134.754
Base-Backbone interact. energy: 1.656
local terms energy: -114.579660
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -22.395
flat angles P-C4'-P energy: -10.711
tors. eta vs tors. theta energy: -33.261
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -589.149963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.149963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.200636 (E_RNA)
where:
Base-Base interactions energy: -427.202
where: short stacking energy: -163.701
Base-Backbone interact. energy: -0.046
local terms energy: -161.952913
where:
bonds (distance) C4'-P energy: -25.275
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: -48.528
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -576.373389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.373389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.655399 (E_RNA)
where:
Base-Base interactions energy: -421.972
where: short stacking energy: -163.915
Base-Backbone interact. energy: -0.279
local terms energy: -154.404078
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -31.709
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -46.895
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: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -577.796689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.796689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.163923 (E_RNA)
where:
Base-Base interactions energy: -414.989
where: short stacking energy: -165.562
Base-Backbone interact. energy: -0.070
local terms energy: -163.819647
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -31.575
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -49.376
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -562.672368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.104020 (E_RNA)
where:
Base-Base interactions energy: -409.559
where: short stacking energy: -159.681
Base-Backbone interact. energy: -0.649
local terms energy: -152.895633
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -30.696
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -47.802
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: 5, replica: 6
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -566.688848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.688848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.757720 (E_RNA)
where:
Base-Base interactions energy: -408.609
where: short stacking energy: -162.051
Base-Backbone interact. energy: -0.010
local terms energy: -160.398768
where:
bonds (distance) C4'-P energy: -21.640
bonds (distance) P-C4' energy: -33.915
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -50.218
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -563.431697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.431697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.906752 (E_RNA)
where:
Base-Base interactions energy: -401.639
where: short stacking energy: -157.581
Base-Backbone interact. energy: -0.607
local terms energy: -161.660945
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -27.984
tors. eta vs tors. theta energy: -47.787
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: 3
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -541.826017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.826017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.931497 (E_RNA)
where:
Base-Base interactions energy: -401.462
where: short stacking energy: -153.447
Base-Backbone interact. energy: 0.847
local terms energy: -141.315929
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -25.226
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -42.778
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: 176
Temperature: 1.250000
Total energy: -466.581854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.581854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.301904 (E_RNA)
where:
Base-Base interactions energy: -353.268
where: short stacking energy: -131.339
Base-Backbone interact. energy: -0.982
local terms energy: -116.052003
where:
bonds (distance) C4'-P energy: -21.316
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -31.171
Dist. restrs. and SS energy: 3.720 (S_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: 176
Temperature: 1.300000
Total energy: -518.258310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.258310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.911917 (E_RNA)
where:
Base-Base interactions energy: -383.748
where: short stacking energy: -147.344
Base-Backbone interact. energy: -0.003
local terms energy: -135.160996
where:
bonds (distance) C4'-P energy: -19.047
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -25.050
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -44.033
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: 10, replica: 9
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -471.508105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.508105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.162938 (E_RNA)
where:
Base-Base interactions energy: -362.184
where: short stacking energy: -141.014
Base-Backbone interact. energy: 1.388
local terms energy: -111.367085
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -18.460
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -34.069
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: 1, replica: 7
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -586.857472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.857472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.261681 (E_RNA)
where:
Base-Base interactions energy: -425.655
where: short stacking energy: -168.220
Base-Backbone interact. energy: -0.126
local terms energy: -161.480975
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -49.424
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: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -584.163266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.163266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.203000 (E_RNA)
where:
Base-Base interactions energy: -424.526
where: short stacking energy: -166.629
Base-Backbone interact. energy: -0.001
local terms energy: -159.676080
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -25.527
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -25.476
tors. eta vs tors. theta energy: -47.164
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: 4
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -582.096939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.096939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.346505 (E_RNA)
where:
Base-Base interactions energy: -421.856
where: short stacking energy: -167.379
Base-Backbone interact. energy: -0.064
local terms energy: -160.526468
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -25.903
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -25.394
tors. eta vs tors. theta energy: -47.136
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -565.080372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.080372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.218165 (E_RNA)
where:
Base-Base interactions energy: -406.828
where: short stacking energy: -161.633
Base-Backbone interact. energy: -1.344
local terms energy: -158.386703
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -32.853
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -51.241
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -561.297422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.297422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.546138 (E_RNA)
where:
Base-Base interactions energy: -414.831
where: short stacking energy: -165.179
Base-Backbone interact. energy: -0.173
local terms energy: -146.709753
where:
bonds (distance) C4'-P energy: -21.045
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -47.543
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -553.815090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.815090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.176702 (E_RNA)
where:
Base-Base interactions energy: -406.722
where: short stacking energy: -156.597
Base-Backbone interact. energy: -0.013
local terms energy: -147.442361
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -42.122
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: 7, replica: 2
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -548.410314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.410314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.918596 (E_RNA)
where:
Base-Base interactions energy: -405.411
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.001
local terms energy: -143.507132
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -16.952
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -47.471
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: 8, replica: 1
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -528.168317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.168317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.771907 (E_RNA)
where:
Base-Base interactions energy: -392.088
where: short stacking energy: -155.269
Base-Backbone interact. energy: -0.009
local terms energy: -136.675176
where:
bonds (distance) C4'-P energy: -23.623
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -41.834
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: 9, replica: 5
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -470.729555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.729555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.962822 (E_RNA)
where:
Base-Base interactions energy: -364.023
where: short stacking energy: -129.538
Base-Backbone interact. energy: -0.331
local terms energy: -106.608676
where:
bonds (distance) C4'-P energy: -13.284
bonds (distance) P-C4' energy: -21.448
flat angles C4'-P-C4' energy: -20.872
flat angles P-C4'-P energy: -15.885
tors. eta vs tors. theta energy: -35.119
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: 9
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -469.592088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.592088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.383982 (E_RNA)
where:
Base-Base interactions energy: -351.104
where: short stacking energy: -127.737
Base-Backbone interact. energy: 0.282
local terms energy: -119.561327
where:
bonds (distance) C4'-P energy: -22.092
bonds (distance) P-C4' energy: -18.657
flat angles C4'-P-C4' energy: -24.439
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -34.554
Dist. restrs. and SS energy: 0.792 (S_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: 178
Temperature: 0.900000
Total energy: -596.732610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.732610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.253776 (E_RNA)
where:
Base-Base interactions energy: -425.035
where: short stacking energy: -166.640
Base-Backbone interact. energy: -0.064
local terms energy: -172.155634
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -35.131
flat angles P-C4'-P energy: -26.933
tors. eta vs tors. theta energy: -51.254
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: 2, replica: 8
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -582.039997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.039997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.323301 (E_RNA)
where:
Base-Base interactions energy: -425.735
where: short stacking energy: -170.685
Base-Backbone interact. energy: -0.001
local terms energy: -156.611087
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: -49.345
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -571.494359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.494359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.744123 (E_RNA)
where:
Base-Base interactions energy: -418.395
where: short stacking energy: -163.128
Base-Backbone interact. energy: -0.044
local terms energy: -153.304874
where:
bonds (distance) C4'-P energy: -18.672
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -26.103
tors. eta vs tors. theta energy: -48.202
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: 4, replica: 6
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -569.189352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.189352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.356310 (E_RNA)
where:
Base-Base interactions energy: -417.601
where: short stacking energy: -164.873
Base-Backbone interact. energy: -0.146
local terms energy: -152.887496
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -20.216
tors. eta vs tors. theta energy: -47.859
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -546.615375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.615375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.155614 (E_RNA)
where:
Base-Base interactions energy: -395.324
where: short stacking energy: -159.816
Base-Backbone interact. energy: -0.006
local terms energy: -151.825477
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -46.293
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: 6, replica: 3
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -548.904446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.904446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.472434 (E_RNA)
where:
Base-Base interactions energy: -405.096
where: short stacking energy: -163.441
Base-Backbone interact. energy: -0.614
local terms energy: -143.762595
where:
bonds (distance) C4'-P energy: -21.270
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -45.696
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: 7, replica: 2
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -538.621359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.621359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.022494 (E_RNA)
where:
Base-Base interactions energy: -392.909
where: short stacking energy: -153.141
Base-Backbone interact. energy: -0.245
local terms energy: -145.868269
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -28.471
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -41.291
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: 8, replica: 1
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -527.389121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.389121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.902561 (E_RNA)
where:
Base-Base interactions energy: -386.207
where: short stacking energy: -144.270
Base-Backbone interact. energy: -0.011
local terms energy: -142.749064
where:
bonds (distance) C4'-P energy: -25.241
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -26.512
flat angles P-C4'-P energy: -15.985
tors. eta vs tors. theta energy: -45.426
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -472.394951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.394951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.763930 (E_RNA)
where:
Base-Base interactions energy: -359.960
where: short stacking energy: -127.794
Base-Backbone interact. energy: -0.906
local terms energy: -111.925067
where:
bonds (distance) C4'-P energy: -17.363
bonds (distance) P-C4' energy: -19.228
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -13.591
tors. eta vs tors. theta energy: -32.117
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -481.952839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.952839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.427327 (E_RNA)
where:
Base-Base interactions energy: -350.149
where: short stacking energy: -130.845
Base-Backbone interact. energy: 1.861
local terms energy: -134.138926
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -26.837
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -36.393
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: 1, replica: 7
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -586.874846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.874846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.911878 (E_RNA)
where:
Base-Base interactions energy: -424.438
where: short stacking energy: -164.051
Base-Backbone interact. energy: -0.240
local terms energy: -162.233806
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -51.501
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: 8
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -590.429479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.429479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.508158 (E_RNA)
where:
Base-Base interactions energy: -423.431
where: short stacking energy: -169.062
Base-Backbone interact. energy: -0.291
local terms energy: -166.786926
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -49.800
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -568.604167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.604167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.298075 (E_RNA)
where:
Base-Base interactions energy: -413.134
where: short stacking energy: -158.372
Base-Backbone interact. energy: 0.206
local terms energy: -157.273757
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -568.172706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.172706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.479837 (E_RNA)
where:
Base-Base interactions energy: -404.770
where: short stacking energy: -158.791
Base-Backbone interact. energy: -0.045
local terms energy: -163.665623
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -49.379
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: 10
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -554.206361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.206361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.670189 (E_RNA)
where:
Base-Base interactions energy: -408.018
where: short stacking energy: -157.829
Base-Backbone interact. energy: 0.838
local terms energy: -147.490375
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -21.374
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -46.922
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: 6, replica: 2
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -561.745926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.745926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.958950 (E_RNA)
where:
Base-Base interactions energy: -400.603
where: short stacking energy: -156.878
Base-Backbone interact. energy: -0.012
local terms energy: -161.343167
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -31.573
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -45.942
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: 7, replica: 3
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -545.661910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.661910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.875816 (E_RNA)
where:
Base-Base interactions energy: -401.257
where: short stacking energy: -157.938
Base-Backbone interact. energy: -0.112
local terms energy: -144.506581
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -24.523
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -46.474
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: 9
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -491.124811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.124811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.215397 (E_RNA)
where:
Base-Base interactions energy: -363.934
where: short stacking energy: -137.893
Base-Backbone interact. energy: 2.481
local terms energy: -132.766250
where:
bonds (distance) C4'-P energy: -22.395
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -33.418
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -547.949135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.949135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.535796 (E_RNA)
where:
Base-Base interactions energy: -407.989
where: short stacking energy: -161.124
Base-Backbone interact. energy: -0.645
local terms energy: -139.901750
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -21.337
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -15.679
tors. eta vs tors. theta energy: -48.780
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: 10, replica: 5
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -453.937811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.937811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.919045 (E_RNA)
where:
Base-Base interactions energy: -339.745
where: short stacking energy: -127.895
Base-Backbone interact. energy: 1.688
local terms energy: -117.861557
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -18.510
flat angles C4'-P-C4' energy: -18.149
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -35.697
Dist. restrs. and SS energy: 1.981 (S_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: 180
Temperature: 0.900000
Total energy: -586.291859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.291859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.902681 (E_RNA)
where:
Base-Base interactions energy: -424.435
where: short stacking energy: -168.296
Base-Backbone interact. energy: -0.012
local terms energy: -162.454888
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -49.797
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: 2, replica: 7
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -574.594173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.802093 (E_RNA)
where:
Base-Base interactions energy: -419.329
where: short stacking energy: -161.901
Base-Backbone interact. energy: -0.102
local terms energy: -155.370539
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -46.931
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: 3, replica: 6
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -579.057729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.057729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.360710 (E_RNA)
where:
Base-Base interactions energy: -422.286
where: short stacking energy: -171.350
Base-Backbone interact. energy: -0.067
local terms energy: -157.007699
where:
bonds (distance) C4'-P energy: -22.020
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -31.807
flat angles P-C4'-P energy: -25.026
tors. eta vs tors. theta energy: -51.070
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: 4, replica: 4
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -562.596226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.596226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.931452 (E_RNA)
where:
Base-Base interactions energy: -411.437
where: short stacking energy: -163.480
Base-Backbone interact. energy: -0.022
local terms energy: -151.472332
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -16.991
tors. eta vs tors. theta energy: -50.009
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: 5, replica: 10
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -560.015400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.015400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.223979 (E_RNA)
where:
Base-Base interactions energy: -404.169
where: short stacking energy: -160.908
Base-Backbone interact. energy: -0.003
local terms energy: -156.052141
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -27.011
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -46.370
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: 2
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -557.475865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.475865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.836308 (E_RNA)
where:
Base-Base interactions energy: -402.495
where: short stacking energy: -162.746
Base-Backbone interact. energy: -0.002
local terms energy: -155.339295
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -46.293
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: 7, replica: 3
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -543.871628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.871628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.167708 (E_RNA)
where:
Base-Base interactions energy: -398.116
where: short stacking energy: -155.443
Base-Backbone interact. energy: -0.006
local terms energy: -146.496293
where:
bonds (distance) C4'-P energy: -22.525
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -45.386
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -490.833133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.833133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.258337 (E_RNA)
where:
Base-Base interactions energy: -357.315
where: short stacking energy: -137.537
Base-Backbone interact. energy: -0.500
local terms energy: -135.726251
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -27.654
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -33.552
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -530.876837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.876837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.591302 (E_RNA)
where:
Base-Base interactions energy: -385.616
where: short stacking energy: -149.473
Base-Backbone interact. energy: -0.213
local terms energy: -145.807246
where:
bonds (distance) C4'-P energy: -22.433
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -43.964
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -454.090835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.090835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.317653 (E_RNA)
where:
Base-Base interactions energy: -343.764
where: short stacking energy: -129.464
Base-Backbone interact. energy: 0.305
local terms energy: -115.858151
where:
bonds (distance) C4'-P energy: -16.579
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -27.248
flat angles P-C4'-P energy: -10.821
tors. eta vs tors. theta energy: -36.447
Dist. restrs. and SS energy: 5.227 (S_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: 181
Temperature: 0.900000
Total energy: -590.526873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.526873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.766883 (E_RNA)
where:
Base-Base interactions energy: -431.486
where: short stacking energy: -169.308
Base-Backbone interact. energy: -0.033
local terms energy: -159.247606
where:
bonds (distance) C4'-P energy: -24.046
bonds (distance) P-C4' energy: -23.457
flat angles C4'-P-C4' energy: -35.483
flat angles P-C4'-P energy: -27.249
tors. eta vs tors. theta energy: -49.013
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: 2, replica: 6
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -572.399794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.399794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.757681 (E_RNA)
where:
Base-Base interactions energy: -406.530
where: short stacking energy: -157.161
Base-Backbone interact. energy: -0.005
local terms energy: -166.223323
where:
bonds (distance) C4'-P energy: -31.796
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -48.195
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: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -571.160468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.160468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.538335 (E_RNA)
where:
Base-Base interactions energy: -412.518
where: short stacking energy: -159.269
Base-Backbone interact. energy: -0.257
local terms energy: -160.227460
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -24.487
tors. eta vs tors. theta energy: -48.448
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -564.943419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.943419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.177084 (E_RNA)
where:
Base-Base interactions energy: -406.656
where: short stacking energy: -153.200
Base-Backbone interact. energy: -0.007
local terms energy: -158.513719
where:
bonds (distance) C4'-P energy: -24.589
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -30.339
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -48.946
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: 5, replica: 4
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -547.714646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.714646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.836065 (E_RNA)
where:
Base-Base interactions energy: -406.335
where: short stacking energy: -154.511
Base-Backbone interact. energy: -0.001
local terms energy: -141.660284
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -39.647
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -559.611899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.611899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.909763 (E_RNA)
where:
Base-Base interactions energy: -404.967
where: short stacking energy: -161.413
Base-Backbone interact. energy: -0.161
local terms energy: -154.782059
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -29.363
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -48.123
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: 2
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -548.593743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.593743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.783977 (E_RNA)
where:
Base-Base interactions energy: -402.731
where: short stacking energy: -158.818
Base-Backbone interact. energy: -0.297
local terms energy: -145.755738
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -47.142
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: 181
Temperature: 1.250000
Total energy: -543.113670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.113670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.823172 (E_RNA)
where:
Base-Base interactions energy: -398.645
where: short stacking energy: -156.348
Base-Backbone interact. energy: -0.002
local terms energy: -145.175703
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -25.503
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -47.355
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: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -482.241955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.241955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.737889 (E_RNA)
where:
Base-Base interactions energy: -351.842
where: short stacking energy: -133.891
Base-Backbone interact. energy: 0.612
local terms energy: -131.507874
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -37.252
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: 10, replica: 5
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -467.857725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.857725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.189450 (E_RNA)
where:
Base-Base interactions energy: -350.618
where: short stacking energy: -128.860
Base-Backbone interact. energy: -1.011
local terms energy: -117.559919
where:
bonds (distance) C4'-P energy: -17.325
bonds (distance) P-C4' energy: -21.980
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -36.791
Dist. restrs. and SS energy: 1.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -592.223530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.223530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.467220 (E_RNA)
where:
Base-Base interactions energy: -426.826
where: short stacking energy: -172.807
Base-Backbone interact. energy: -0.041
local terms energy: -165.599758
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -23.813
tors. eta vs tors. theta energy: -51.551
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: 6
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -572.684739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.684739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.856513 (E_RNA)
where:
Base-Base interactions energy: -414.254
where: short stacking energy: -164.710
Base-Backbone interact. energy: -0.133
local terms energy: -158.667602
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -31.884
flat angles C4'-P-C4' energy: -35.901
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -51.145
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -576.643712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.643712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.888579 (E_RNA)
where:
Base-Base interactions energy: -413.448
where: short stacking energy: -166.160
Base-Backbone interact. energy: -0.000
local terms energy: -163.943849
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -30.704
flat angles C4'-P-C4' energy: -35.364
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -47.590
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -570.404923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.404923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.540497 (E_RNA)
where:
Base-Base interactions energy: -406.201
where: short stacking energy: -160.527
Base-Backbone interact. energy: -0.010
local terms energy: -164.348932
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -30.195
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -555.911330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.911330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.990590 (E_RNA)
where:
Base-Base interactions energy: -412.143
where: short stacking energy: -162.386
Base-Backbone interact. energy: -0.158
local terms energy: -143.688908
where:
bonds (distance) C4'-P energy: -14.535
bonds (distance) P-C4' energy: -24.005
flat angles C4'-P-C4' energy: -35.629
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -47.088
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: 4
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -547.082552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.082552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.345568 (E_RNA)
where:
Base-Base interactions energy: -410.210
where: short stacking energy: -155.464
Base-Backbone interact. energy: -0.002
local terms energy: -137.133548
where:
bonds (distance) C4'-P energy: -15.304
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -45.702
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: 7, replica: 1
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -547.405346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.405346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.711485 (E_RNA)
where:
Base-Base interactions energy: -400.145
where: short stacking energy: -158.764
Base-Backbone interact. energy: -0.044
local terms energy: -148.090092
where:
bonds (distance) C4'-P energy: -23.954
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -532.376180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.376180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.834844 (E_RNA)
where:
Base-Base interactions energy: -390.127
where: short stacking energy: -151.370
Base-Backbone interact. energy: -0.001
local terms energy: -142.706954
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -26.100
flat angles P-C4'-P energy: -22.059
tors. eta vs tors. theta energy: -42.572
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: 5
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -473.617396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.617396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.864152 (E_RNA)
where:
Base-Base interactions energy: -349.101
where: short stacking energy: -124.564
Base-Backbone interact. energy: -0.424
local terms energy: -127.338775
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -17.527
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -35.354
Dist. restrs. and SS energy: 3.247 (S_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: 182
Temperature: 1.350000
Total energy: -452.562835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.562835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.028553 (E_RNA)
where:
Base-Base interactions energy: -334.086
where: short stacking energy: -126.024
Base-Backbone interact. energy: -0.509
local terms energy: -119.433199
where:
bonds (distance) C4'-P energy: -24.942
bonds (distance) P-C4' energy: -17.320
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -33.318
Dist. restrs. and SS energy: 1.466 (S_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: 183
Temperature: 0.900000
Total energy: -584.989680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.989680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.305530 (E_RNA)
where:
Base-Base interactions energy: -415.664
where: short stacking energy: -166.894
Base-Backbone interact. energy: -0.078
local terms energy: -169.564002
where:
bonds (distance) C4'-P energy: -27.620
bonds (distance) P-C4' energy: -33.856
flat angles C4'-P-C4' energy: -36.451
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -48.021
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: 2, replica: 10
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -582.559409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.559409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.914696 (E_RNA)
where:
Base-Base interactions energy: -422.746
where: short stacking energy: -167.235
Base-Backbone interact. energy: -0.024
local terms energy: -160.504050
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -29.540
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -46.954
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -572.061732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.061732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.279703 (E_RNA)
where:
Base-Base interactions energy: -403.973
where: short stacking energy: -160.003
Base-Backbone interact. energy: -0.253
local terms energy: -168.053339
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -34.887
flat angles P-C4'-P energy: -28.036
tors. eta vs tors. theta energy: -48.415
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: 7
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -569.183990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.183990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.415286 (E_RNA)
where:
Base-Base interactions energy: -412.184
where: short stacking energy: -159.120
Base-Backbone interact. energy: -0.006
local terms energy: -157.225232
where:
bonds (distance) C4'-P energy: -24.817
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -49.741
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: 3
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -564.796367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.105876 (E_RNA)
where:
Base-Base interactions energy: -405.048
where: short stacking energy: -156.414
Base-Backbone interact. energy: -0.020
local terms energy: -160.038132
where:
bonds (distance) C4'-P energy: -31.063
bonds (distance) P-C4' energy: -24.290
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -46.548
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: 4
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -553.888073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.888073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.624134 (E_RNA)
where:
Base-Base interactions energy: -407.104
where: short stacking energy: -160.077
Base-Backbone interact. energy: -0.007
local terms energy: -147.512878
where:
bonds (distance) C4'-P energy: -20.086
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -25.684
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -47.479
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: 7, replica: 1
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -543.536293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.536293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.049297 (E_RNA)
where:
Base-Base interactions energy: -396.923
where: short stacking energy: -157.454
Base-Backbone interact. energy: -0.001
local terms energy: -147.484199
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -28.809
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -47.936
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -532.677621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.677621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.932426 (E_RNA)
where:
Base-Base interactions energy: -393.465
where: short stacking energy: -148.998
Base-Backbone interact. energy: 0.919
local terms energy: -140.386055
where:
bonds (distance) C4'-P energy: -21.586
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -42.296
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: 9, replica: 5
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -459.865508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.865508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.118607 (E_RNA)
where:
Base-Base interactions energy: -350.752
where: short stacking energy: -131.456
Base-Backbone interact. energy: 0.950
local terms energy: -111.316145
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -18.981
flat angles C4'-P-C4' energy: -25.481
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -32.341
Dist. restrs. and SS energy: 1.253 (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: 9
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -472.593373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.593373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.953281 (E_RNA)
where:
Base-Base interactions energy: -372.072
where: short stacking energy: -141.219
Base-Backbone interact. energy: 1.823
local terms energy: -102.703485
where:
bonds (distance) C4'-P energy: -9.555
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -22.957
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -33.467
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: 10
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -586.454416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.454416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.019131 (E_RNA)
where:
Base-Base interactions energy: -417.891
where: short stacking energy: -167.606
Base-Backbone interact. energy: -0.279
local terms energy: -168.849094
where:
bonds (distance) C4'-P energy: -33.486
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -36.244
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -49.267
Dist. restrs. and SS energy: 0.565 (S_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: 184
Temperature: 0.950000
Total energy: -581.347384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.347384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.414874 (E_RNA)
where:
Base-Base interactions energy: -428.754
where: short stacking energy: -167.558
Base-Backbone interact. energy: -0.002
local terms energy: -152.659133
where:
bonds (distance) C4'-P energy: -19.291
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -49.280
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -588.403266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.403266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.572304 (E_RNA)
where:
Base-Base interactions energy: -423.261
where: short stacking energy: -163.251
Base-Backbone interact. energy: -0.000
local terms energy: -165.310561
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -35.982
flat angles P-C4'-P energy: -25.363
tors. eta vs tors. theta energy: -48.376
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: 6
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -566.948192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.948192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.456742 (E_RNA)
where:
Base-Base interactions energy: -405.952
where: short stacking energy: -163.709
Base-Backbone interact. energy: -0.040
local terms energy: -161.465443
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -48.865
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: 5, replica: 4
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -567.517220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.517220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.692906 (E_RNA)
where:
Base-Base interactions energy: -413.904
where: short stacking energy: -165.219
Base-Backbone interact. energy: -0.002
local terms energy: -153.786767
where:
bonds (distance) C4'-P energy: -28.360
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -46.128
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: 3
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -554.131800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.131800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.645714 (E_RNA)
where:
Base-Base interactions energy: -411.325
where: short stacking energy: -162.371
Base-Backbone interact. energy: -0.137
local terms energy: -143.183354
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -31.016
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -41.381
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: 7, replica: 2
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -535.731275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.731275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.376608 (E_RNA)
where:
Base-Base interactions energy: -385.768
where: short stacking energy: -149.574
Base-Backbone interact. energy: -0.001
local terms energy: -150.607241
where:
bonds (distance) C4'-P energy: -24.426
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -22.762
tors. eta vs tors. theta energy: -43.961
Dist. restrs. and SS energy: 0.645 (S_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: 184
Temperature: 1.250000
Total energy: -532.980410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.980410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.403947 (E_RNA)
where:
Base-Base interactions energy: -387.108
where: short stacking energy: -151.599
Base-Backbone interact. energy: -0.002
local terms energy: -146.293650
where:
bonds (distance) C4'-P energy: -25.128
bonds (distance) P-C4' energy: -21.025
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -48.480
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: 9, replica: 9
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -486.890363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.890363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.108905 (E_RNA)
where:
Base-Base interactions energy: -375.295
where: short stacking energy: -139.037
Base-Backbone interact. energy: 1.972
local terms energy: -113.786205
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -20.693
flat angles C4'-P-C4' energy: -25.514
flat angles P-C4'-P energy: -14.660
tors. eta vs tors. theta energy: -32.613
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: 5
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -460.987016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.987016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.111194 (E_RNA)
where:
Base-Base interactions energy: -349.154
where: short stacking energy: -131.915
Base-Backbone interact. energy: 3.166
local terms energy: -117.122844
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -18.047
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -8.772
tors. eta vs tors. theta energy: -31.420
Dist. restrs. and SS energy: 2.124 (S_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: 185
Temperature: 0.900000
Total energy: -587.517107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.517107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.722126 (E_RNA)
where:
Base-Base interactions energy: -423.525
where: short stacking energy: -165.464
Base-Backbone interact. energy: -0.002
local terms energy: -164.195263
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -46.346
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: 185
Temperature: 0.950000
Total energy: -585.407646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.407646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.517327 (E_RNA)
where:
Base-Base interactions energy: -426.988
where: short stacking energy: -170.909
Base-Backbone interact. energy: -0.288
local terms energy: -158.539869
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -50.453
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -571.459916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.459916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.792152 (E_RNA)
where:
Base-Base interactions energy: -416.320
where: short stacking energy: -162.028
Base-Backbone interact. energy: -0.010
local terms energy: -155.462547
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -47.801
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: 6
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -566.195458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.195458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.362868 (E_RNA)
where:
Base-Base interactions energy: -411.179
where: short stacking energy: -161.508
Base-Backbone interact. energy: -0.062
local terms energy: -155.121931
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -31.348
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -45.692
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: 5, replica: 4
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -555.424540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.424540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.228241 (E_RNA)
where:
Base-Base interactions energy: -398.467
where: short stacking energy: -153.841
Base-Backbone interact. energy: -0.496
local terms energy: -157.264606
where:
bonds (distance) C4'-P energy: -23.144
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -44.569
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: 6, replica: 3
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -543.284394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.284394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.574686 (E_RNA)
where:
Base-Base interactions energy: -389.515
where: short stacking energy: -152.912
Base-Backbone interact. energy: -0.001
local terms energy: -154.058673
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -26.353
tors. eta vs tors. theta energy: -45.549
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: 7, replica: 2
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -537.601292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.601292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.797351 (E_RNA)
where:
Base-Base interactions energy: -394.989
where: short stacking energy: -152.547
Base-Backbone interact. energy: -0.001
local terms energy: -142.806600
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -23.972
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -44.677
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: 185
Temperature: 1.250000
Total energy: -539.473441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.473441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.527460 (E_RNA)
where:
Base-Base interactions energy: -389.287
where: short stacking energy: -146.368
Base-Backbone interact. energy: -0.004
local terms energy: -150.877576
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -26.794
flat angles C4'-P-C4' energy: -27.895
flat angles P-C4'-P energy: -21.261
tors. eta vs tors. theta energy: -45.408
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -484.091510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.091510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.473360 (E_RNA)
where:
Base-Base interactions energy: -368.576
where: short stacking energy: -141.197
Base-Backbone interact. energy: 3.297
local terms energy: -120.430085
where:
bonds (distance) C4'-P energy: -14.544
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -22.662
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -37.869
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -463.928304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.928304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.910992 (E_RNA)
where:
Base-Base interactions energy: -341.908
where: short stacking energy: -126.363
Base-Backbone interact. energy: 2.469
local terms energy: -130.471350
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -28.238
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -30.655
Dist. restrs. and SS energy: 5.983 (S_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: 186
Temperature: 0.900000
Total energy: -580.564912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.564912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.712183 (E_RNA)
where:
Base-Base interactions energy: -422.670
where: short stacking energy: -160.804
Base-Backbone interact. energy: -0.015
local terms energy: -158.027189
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -35.638
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -47.440
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: 2, replica: 10
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -582.874651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.874651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.150709 (E_RNA)
where:
Base-Base interactions energy: -417.065
where: short stacking energy: -167.253
Base-Backbone interact. energy: -0.028
local terms energy: -166.057685
where:
bonds (distance) C4'-P energy: -30.687
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -33.919
flat angles P-C4'-P energy: -23.940
tors. eta vs tors. theta energy: -49.250
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: 3, replica: 8
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -566.506678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.506678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.813118 (E_RNA)
where:
Base-Base interactions energy: -411.850
where: short stacking energy: -162.768
Base-Backbone interact. energy: -0.178
local terms energy: -154.785020
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -31.934
flat angles P-C4'-P energy: -17.489
tors. eta vs tors. theta energy: -48.474
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: 6
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -551.096339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.096339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.511529 (E_RNA)
where:
Base-Base interactions energy: -402.376
where: short stacking energy: -148.983
Base-Backbone interact. energy: -0.195
local terms energy: -148.940269
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -23.022
tors. eta vs tors. theta energy: -43.020
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: 4
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -561.905194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.905194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.018883 (E_RNA)
where:
Base-Base interactions energy: -410.577
where: short stacking energy: -165.111
Base-Backbone interact. energy: -0.004
local terms energy: -151.438098
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -27.172
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -47.615
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: 3
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -561.598124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.598124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.912369 (E_RNA)
where:
Base-Base interactions energy: -413.269
where: short stacking energy: -164.265
Base-Backbone interact. energy: -0.126
local terms energy: -148.517945
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -45.854
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: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -552.598533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.598533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.178798 (E_RNA)
where:
Base-Base interactions energy: -403.461
where: short stacking energy: -156.159
Base-Backbone interact. energy: -0.170
local terms energy: -149.547644
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -25.794
flat angles P-C4'-P energy: -19.654
tors. eta vs tors. theta energy: -45.971
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: 2
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -534.244680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.452722 (E_RNA)
where:
Base-Base interactions energy: -386.694
where: short stacking energy: -148.802
Base-Backbone interact. energy: -0.349
local terms energy: -147.409748
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -24.056
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -42.990
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: 186
Temperature: 1.300000
Total energy: -483.407120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.407120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.283254 (E_RNA)
where:
Base-Base interactions energy: -360.094
where: short stacking energy: -140.089
Base-Backbone interact. energy: 1.184
local terms energy: -125.373225
where:
bonds (distance) C4'-P energy: -18.890
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -22.081
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -37.444
Dist. restrs. and SS energy: 0.876 (S_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: 186
Temperature: 1.350000
Total energy: -443.064902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.064902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.238420 (E_RNA)
where:
Base-Base interactions energy: -334.814
where: short stacking energy: -123.512
Base-Backbone interact. energy: -0.639
local terms energy: -109.785565
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -19.141
flat angles C4'-P-C4' energy: -24.940
flat angles P-C4'-P energy: -17.401
tors. eta vs tors. theta energy: -30.116
Dist. restrs. and SS energy: 2.174 (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: 7
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -579.734523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.734523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.088035 (E_RNA)
where:
Base-Base interactions energy: -416.689
where: short stacking energy: -159.323
Base-Backbone interact. energy: -0.001
local terms energy: -163.397517
where:
bonds (distance) C4'-P energy: -30.954
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -44.560
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: 2, replica: 10
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -586.083277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.083277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.381033 (E_RNA)
where:
Base-Base interactions energy: -411.248
where: short stacking energy: -163.418
Base-Backbone interact. energy: -0.220
local terms energy: -176.166956
where:
bonds (distance) C4'-P energy: -33.361
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -26.714
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 0.298 (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: 8
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -570.608581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.608581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.686572 (E_RNA)
where:
Base-Base interactions energy: -414.491
where: short stacking energy: -164.229
Base-Backbone interact. energy: -0.014
local terms energy: -156.723412
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -563.881588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.881588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.067252 (E_RNA)
where:
Base-Base interactions energy: -411.843
where: short stacking energy: -160.738
Base-Backbone interact. energy: -0.076
local terms energy: -152.148516
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -28.364
tors. eta vs tors. theta energy: -42.470
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -558.337670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.337670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.066308 (E_RNA)
where:
Base-Base interactions energy: -401.149
where: short stacking energy: -157.156
Base-Backbone interact. energy: -0.001
local terms energy: -157.916180
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -25.260
tors. eta vs tors. theta energy: -48.288
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: 6, replica: 1
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -555.274895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.274895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.973223 (E_RNA)
where:
Base-Base interactions energy: -407.435
where: short stacking energy: -157.864
Base-Backbone interact. energy: -0.003
local terms energy: -148.535689
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -29.099
flat angles C4'-P-C4' energy: -28.720
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -47.497
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: 7, replica: 3
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -546.496006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.496006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.994817 (E_RNA)
where:
Base-Base interactions energy: -391.757
where: short stacking energy: -146.968
Base-Backbone interact. energy: -0.128
local terms energy: -155.109992
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -44.364
Dist. restrs. and SS energy: 0.499 (S_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: 187
Temperature: 1.250000
Total energy: -532.021875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.021875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.523514 (E_RNA)
where:
Base-Base interactions energy: -392.515
where: short stacking energy: -146.605
Base-Backbone interact. energy: -0.268
local terms energy: -139.740131
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -23.499
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -41.611
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: 9, replica: 9
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -500.433134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.433134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.894380 (E_RNA)
where:
Base-Base interactions energy: -368.183
where: short stacking energy: -141.990
Base-Backbone interact. energy: 1.563
local terms energy: -134.274450
where:
bonds (distance) C4'-P energy: -16.797
bonds (distance) P-C4' energy: -23.237
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -20.223
tors. eta vs tors. theta energy: -40.332
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: 5
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -440.973821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.973821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.767434 (E_RNA)
where:
Base-Base interactions energy: -314.388
where: short stacking energy: -116.140
Base-Backbone interact. energy: 0.048
local terms energy: -129.428044
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -32.543
Dist. restrs. and SS energy: 2.794 (S_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: 188
Temperature: 0.900000
Total energy: -591.630587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.630587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.667738 (E_RNA)
where:
Base-Base interactions energy: -427.060
where: short stacking energy: -169.089
Base-Backbone interact. energy: -0.051
local terms energy: -164.556298
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -34.359
flat angles P-C4'-P energy: -27.228
tors. eta vs tors. theta energy: -47.856
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: 7
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -581.392964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.392964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.561059 (E_RNA)
where:
Base-Base interactions energy: -424.746
where: short stacking energy: -166.975
Base-Backbone interact. energy: -0.001
local terms energy: -157.903674
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -20.767
flat angles C4'-P-C4' energy: -35.330
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -46.928
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -565.871890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.871890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.069937 (E_RNA)
where:
Base-Base interactions energy: -413.385
where: short stacking energy: -161.813
Base-Backbone interact. energy: -0.004
local terms energy: -153.842680
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -29.934
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -46.336
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -556.728473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.829828 (E_RNA)
where:
Base-Base interactions energy: -403.370
where: short stacking energy: -157.516
Base-Backbone interact. energy: -0.273
local terms energy: -153.187331
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -44.628
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -554.975286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.975286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.412003 (E_RNA)
where:
Base-Base interactions energy: -408.730
where: short stacking energy: -162.577
Base-Backbone interact. energy: -0.004
local terms energy: -146.678097
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -558.005439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.005439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.384750 (E_RNA)
where:
Base-Base interactions energy: -404.183
where: short stacking energy: -154.036
Base-Backbone interact. energy: -0.044
local terms energy: -154.401617
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -24.901
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -540.896763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.896763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.450648 (E_RNA)
where:
Base-Base interactions energy: -384.797
where: short stacking energy: -159.100
Base-Backbone interact. energy: -0.009
local terms energy: -156.644722
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -44.644
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: 3
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -531.248375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.248375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.728208 (E_RNA)
where:
Base-Base interactions energy: -386.002
where: short stacking energy: -144.989
Base-Backbone interact. energy: -0.302
local terms energy: -145.424669
where:
bonds (distance) C4'-P energy: -30.391
bonds (distance) P-C4' energy: -25.701
flat angles C4'-P-C4' energy: -31.171
flat angles P-C4'-P energy: -19.245
tors. eta vs tors. theta energy: -38.917
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: 9
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -496.165180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.165180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.417391 (E_RNA)
where:
Base-Base interactions energy: -365.834
where: short stacking energy: -139.361
Base-Backbone interact. energy: -0.277
local terms energy: -130.306793
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -26.220
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -36.220
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: 10, replica: 5
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -439.878567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.878567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.254363 (E_RNA)
where:
Base-Base interactions energy: -329.638
where: short stacking energy: -114.034
Base-Backbone interact. energy: 0.316
local terms energy: -113.932451
where:
bonds (distance) C4'-P energy: -13.408
bonds (distance) P-C4' energy: -23.785
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -11.826
tors. eta vs tors. theta energy: -33.095
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: 1, replica: 10
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -596.963687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.963687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.714430 (E_RNA)
where:
Base-Base interactions energy: -429.075
where: short stacking energy: -178.796
Base-Backbone interact. energy: -0.002
local terms energy: -168.910564
where:
bonds (distance) C4'-P energy: -29.880
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -51.144
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -581.411735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.411735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.846028 (E_RNA)
where:
Base-Base interactions energy: -427.274
where: short stacking energy: -169.561
Base-Backbone interact. energy: -0.041
local terms energy: -154.531597
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -32.672
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -48.849
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: 189
Temperature: 1.000000
Total energy: -572.614240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.614240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.745041 (E_RNA)
where:
Base-Base interactions energy: -415.462
where: short stacking energy: -165.412
Base-Backbone interact. energy: -0.009
local terms energy: -157.274121
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -32.619
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -48.672
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -543.694740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.694740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.831526 (E_RNA)
where:
Base-Base interactions energy: -401.062
where: short stacking energy: -156.240
Base-Backbone interact. energy: -0.044
local terms energy: -144.328376
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -21.047
flat angles C4'-P-C4' energy: -32.343
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -43.279
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -563.025771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.025771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.217672 (E_RNA)
where:
Base-Base interactions energy: -416.334
where: short stacking energy: -165.616
Base-Backbone interact. energy: -0.645
local terms energy: -146.238948
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -19.586
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -46.444
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: 4
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -564.838994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.838994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.144198 (E_RNA)
where:
Base-Base interactions energy: -415.757
where: short stacking energy: -167.780
Base-Backbone interact. energy: -0.011
local terms energy: -150.869058
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -23.931
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -21.223
tors. eta vs tors. theta energy: -49.264
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -549.066750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.066750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.724510 (E_RNA)
where:
Base-Base interactions energy: -395.898
where: short stacking energy: -152.339
Base-Backbone interact. energy: -0.003
local terms energy: -153.824086
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.658 (S_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: 189
Temperature: 1.250000
Total energy: -481.586039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.586039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.525673 (E_RNA)
where:
Base-Base interactions energy: -362.077
where: short stacking energy: -135.427
Base-Backbone interact. energy: 0.903
local terms energy: -121.400133
where:
bonds (distance) C4'-P energy: -16.490
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -35.891
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -523.829278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.829278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.162440 (E_RNA)
where:
Base-Base interactions energy: -388.092
where: short stacking energy: -143.767
Base-Backbone interact. energy: -0.112
local terms energy: -135.958254
where:
bonds (distance) C4'-P energy: -22.420
bonds (distance) P-C4' energy: -24.492
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -16.837
tors. eta vs tors. theta energy: -41.575
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -452.633809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.633809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.618941 (E_RNA)
where:
Base-Base interactions energy: -327.021
where: short stacking energy: -117.414
Base-Backbone interact. energy: 1.660
local terms energy: -130.258189
where:
bonds (distance) C4'-P energy: -19.779
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -28.609
Dist. restrs. and SS energy: 2.985 (S_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: 190
Temperature: 0.900000
Total energy: -584.030651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.030651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.317284 (E_RNA)
where:
Base-Base interactions energy: -421.826
where: short stacking energy: -166.396
Base-Backbone interact. energy: -0.007
local terms energy: -162.484164
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -35.465
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -47.819
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: 2, replica: 8
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -580.433567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.433567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.560696 (E_RNA)
where:
Base-Base interactions energy: -420.676
where: short stacking energy: -164.294
Base-Backbone interact. energy: -0.174
local terms energy: -159.710807
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -47.644
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -557.811198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.811198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.111688 (E_RNA)
where:
Base-Base interactions energy: -410.937
where: short stacking energy: -161.511
Base-Backbone interact. energy: -0.420
local terms energy: -149.885848
where:
bonds (distance) C4'-P energy: -33.409
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -43.177
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -578.794710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.794710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.449315 (E_RNA)
where:
Base-Base interactions energy: -422.656
where: short stacking energy: -170.388
Base-Backbone interact. energy: -0.013
local terms energy: -156.780376
where:
bonds (distance) C4'-P energy: -17.946
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -52.776
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: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -559.858490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.858490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.006902 (E_RNA)
where:
Base-Base interactions energy: -410.346
where: short stacking energy: -162.298
Base-Backbone interact. energy: -0.004
local terms energy: -149.656090
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -44.468
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -560.329704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.520123 (E_RNA)
where:
Base-Base interactions energy: -416.798
where: short stacking energy: -161.370
Base-Backbone interact. energy: -0.136
local terms energy: -143.585674
where:
bonds (distance) C4'-P energy: -21.168
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -46.278
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: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -548.343308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.343308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.696245 (E_RNA)
where:
Base-Base interactions energy: -403.140
where: short stacking energy: -157.833
Base-Backbone interact. energy: -0.164
local terms energy: -145.392390
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -47.226
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: 8, replica: 9
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -479.417520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.417520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.854180 (E_RNA)
where:
Base-Base interactions energy: -358.400
where: short stacking energy: -131.944
Base-Backbone interact. energy: 2.828
local terms energy: -124.438212
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -25.760
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -31.801
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -528.180273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.180273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.459970 (E_RNA)
where:
Base-Base interactions energy: -389.477
where: short stacking energy: -147.118
Base-Backbone interact. energy: -0.115
local terms energy: -138.868057
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -23.210
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -39.456
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: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -460.863027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.863027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.414898 (E_RNA)
where:
Base-Base interactions energy: -348.976
where: short stacking energy: -131.106
Base-Backbone interact. energy: -0.237
local terms energy: -115.201855
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -25.304
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -31.304
Dist. restrs. and SS energy: 3.552 (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: 10
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -582.026205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.026205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.206275 (E_RNA)
where:
Base-Base interactions energy: -420.119
where: short stacking energy: -160.249
Base-Backbone interact. energy: -0.002
local terms energy: -162.085162
where:
bonds (distance) C4'-P energy: -29.362
bonds (distance) P-C4' energy: -27.573
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -47.199
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: 2, replica: 8
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -572.759546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.977496 (E_RNA)
where:
Base-Base interactions energy: -421.527
where: short stacking energy: -171.896
Base-Backbone interact. energy: -0.048
local terms energy: -151.402932
where:
bonds (distance) C4'-P energy: -20.765
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -49.139
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: 6
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -569.288928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.288928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.739678 (E_RNA)
where:
Base-Base interactions energy: -403.378
where: short stacking energy: -158.493
Base-Backbone interact. energy: -0.042
local terms energy: -166.747810
where:
bonds (distance) C4'-P energy: -29.023
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -25.944
tors. eta vs tors. theta energy: -47.645
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -560.165007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.165007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.242907 (E_RNA)
where:
Base-Base interactions energy: -414.126
where: short stacking energy: -155.908
Base-Backbone interact. energy: -0.001
local terms energy: -146.115570
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -32.131
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -44.980
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -572.368187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.368187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.420277 (E_RNA)
where:
Base-Base interactions energy: -415.918
where: short stacking energy: -161.670
Base-Backbone interact. energy: -0.001
local terms energy: -156.501229
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -26.211
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -550.311836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.311836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.922557 (E_RNA)
where:
Base-Base interactions energy: -402.750
where: short stacking energy: -161.324
Base-Backbone interact. energy: -0.003
local terms energy: -148.169419
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -28.010
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -19.421
tors. eta vs tors. theta energy: -44.161
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: 2
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -538.399021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.399021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.902951 (E_RNA)
where:
Base-Base interactions energy: -386.420
where: short stacking energy: -147.822
Base-Backbone interact. energy: -0.017
local terms energy: -152.466163
where:
bonds (distance) C4'-P energy: -28.566
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -26.365
tors. eta vs tors. theta energy: -42.358
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: 3
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -526.844671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.844671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.883850 (E_RNA)
where:
Base-Base interactions energy: -386.303
where: short stacking energy: -148.525
Base-Backbone interact. energy: -0.129
local terms energy: -140.451806
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -39.362
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -474.276776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.276776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.236366 (E_RNA)
where:
Base-Base interactions energy: -353.019
where: short stacking energy: -129.025
Base-Backbone interact. energy: -0.826
local terms energy: -125.088752
where:
bonds (distance) C4'-P energy: -20.531
bonds (distance) P-C4' energy: -24.382
flat angles C4'-P-C4' energy: -29.060
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -33.205
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -451.950109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.950109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.345554 (E_RNA)
where:
Base-Base interactions energy: -342.005
where: short stacking energy: -119.676
Base-Backbone interact. energy: 3.121
local terms energy: -113.461900
where:
bonds (distance) C4'-P energy: -16.881
bonds (distance) P-C4' energy: -22.021
flat angles C4'-P-C4' energy: -25.612
flat angles P-C4'-P energy: -19.838
tors. eta vs tors. theta energy: -29.110
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: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -590.219054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.219054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.356180 (E_RNA)
where:
Base-Base interactions energy: -431.765
where: short stacking energy: -174.096
Base-Backbone interact. energy: -0.001
local terms energy: -158.590395
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -50.506
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: 10
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -577.143950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.233406 (E_RNA)
where:
Base-Base interactions energy: -417.870
where: short stacking energy: -168.528
Base-Backbone interact. energy: -0.008
local terms energy: -159.355373
where:
bonds (distance) C4'-P energy: -32.209
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -47.673
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: 6
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -578.423765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.423765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.500718 (E_RNA)
where:
Base-Base interactions energy: -421.076
where: short stacking energy: -166.437
Base-Backbone interact. energy: -0.281
local terms energy: -157.144105
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -49.206
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: 4, replica: 1
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -570.479766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.479766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.190281 (E_RNA)
where:
Base-Base interactions energy: -403.591
where: short stacking energy: -158.684
Base-Backbone interact. energy: -0.002
local terms energy: -167.597850
where:
bonds (distance) C4'-P energy: -30.747
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -50.464
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: 5, replica: 7
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -550.272575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.272575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.474472 (E_RNA)
where:
Base-Base interactions energy: -398.760
where: short stacking energy: -158.648
Base-Backbone interact. energy: -0.246
local terms energy: -151.469049
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -30.162
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -21.401
tors. eta vs tors. theta energy: -44.390
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: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -541.072181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.072181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.367717 (E_RNA)
where:
Base-Base interactions energy: -405.183
where: short stacking energy: -157.972
Base-Backbone interact. energy: -0.497
local terms energy: -135.687902
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -19.799
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -43.201
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: 2
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -549.248094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.248094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.367339 (E_RNA)
where:
Base-Base interactions energy: -401.496
where: short stacking energy: -153.174
Base-Backbone interact. energy: -0.019
local terms energy: -147.853020
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -40.818
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: 3
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -519.293391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.293391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.667553 (E_RNA)
where:
Base-Base interactions energy: -391.980
where: short stacking energy: -146.028
Base-Backbone interact. energy: 1.004
local terms energy: -128.691412
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -20.848
flat angles C4'-P-C4' energy: -26.759
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -43.149
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: 5
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -481.627371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.627371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.270725 (E_RNA)
where:
Base-Base interactions energy: -367.066
where: short stacking energy: -133.365
Base-Backbone interact. energy: 1.427
local terms energy: -116.631363
where:
bonds (distance) C4'-P energy: -16.108
bonds (distance) P-C4' energy: -21.775
flat angles C4'-P-C4' energy: -20.112
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -38.152
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: 10, replica: 9
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -466.514468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.514468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.152307 (E_RNA)
where:
Base-Base interactions energy: -349.044
where: short stacking energy: -127.502
Base-Backbone interact. energy: 1.815
local terms energy: -120.781312
where:
bonds (distance) C4'-P energy: -14.796
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -27.921
flat angles P-C4'-P energy: -16.064
tors. eta vs tors. theta energy: -33.889
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -588.047877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.047877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.168086 (E_RNA)
where:
Base-Base interactions energy: -425.599
where: short stacking energy: -167.851
Base-Backbone interact. energy: -0.004
local terms energy: -162.564810
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -35.029
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -48.587
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: 193
Temperature: 0.950000
Total energy: -578.961871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.961871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.980729 (E_RNA)
where:
Base-Base interactions energy: -422.386
where: short stacking energy: -164.142
Base-Backbone interact. energy: -0.046
local terms energy: -156.549454
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -49.216
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -567.768673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.768673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.144326 (E_RNA)
where:
Base-Base interactions energy: -416.103
where: short stacking energy: -161.929
Base-Backbone interact. energy: -0.011
local terms energy: -152.030594
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -48.383
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: 4, replica: 1
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -566.708118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.708118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.017101 (E_RNA)
where:
Base-Base interactions energy: -412.762
where: short stacking energy: -164.958
Base-Backbone interact. energy: -0.004
local terms energy: -154.250933
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -20.796
tors. eta vs tors. theta energy: -47.014
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: 5, replica: 7
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -544.576560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.576560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.265550 (E_RNA)
where:
Base-Base interactions energy: -396.452
where: short stacking energy: -152.596
Base-Backbone interact. energy: -0.027
local terms energy: -148.786230
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -41.074
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: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -535.420912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.420912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.540350 (E_RNA)
where:
Base-Base interactions energy: -406.418
where: short stacking energy: -155.046
Base-Backbone interact. energy: -0.001
local terms energy: -129.120377
where:
bonds (distance) C4'-P energy: -20.348
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -13.160
tors. eta vs tors. theta energy: -41.924
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -551.871183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.871183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.178584 (E_RNA)
where:
Base-Base interactions energy: -402.349
where: short stacking energy: -156.869
Base-Backbone interact. energy: -0.229
local terms energy: -149.601048
where:
bonds (distance) C4'-P energy: -17.909
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -49.133
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: 3
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -524.338203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.338203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.642682 (E_RNA)
where:
Base-Base interactions energy: -380.595
where: short stacking energy: -148.946
Base-Backbone interact. energy: -0.054
local terms energy: -143.993657
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -23.230
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -18.207
tors. eta vs tors. theta energy: -43.805
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: 9, replica: 5
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -477.436930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.436930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.746306 (E_RNA)
where:
Base-Base interactions energy: -365.276
where: short stacking energy: -134.265
Base-Backbone interact. energy: 0.376
local terms energy: -112.846870
where:
bonds (distance) C4'-P energy: -13.520
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -18.454
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -35.275
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: 193
Temperature: 1.350000
Total energy: -450.471853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.471853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.092826 (E_RNA)
where:
Base-Base interactions energy: -333.632
where: short stacking energy: -122.566
Base-Backbone interact. energy: 2.584
local terms energy: -123.044019
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: -32.480
Dist. restrs. and SS energy: 3.621 (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: 6
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -594.123056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.123056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.513869 (E_RNA)
where:
Base-Base interactions energy: -429.934
where: short stacking energy: -166.236
Base-Backbone interact. energy: -0.181
local terms energy: -164.398330
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -24.733
tors. eta vs tors. theta energy: -49.456
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: 2, replica: 8
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -584.742172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.742172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.984009 (E_RNA)
where:
Base-Base interactions energy: -418.325
where: short stacking energy: -168.297
Base-Backbone interact. energy: -0.160
local terms energy: -166.498833
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -21.688
tors. eta vs tors. theta energy: -51.612
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: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -573.543417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.543417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.712483 (E_RNA)
where:
Base-Base interactions energy: -414.881
where: short stacking energy: -164.386
Base-Backbone interact. energy: -0.044
local terms energy: -158.786827
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -36.290
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -46.787
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: 10
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -563.148818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.148818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.531835 (E_RNA)
where:
Base-Base interactions energy: -406.996
where: short stacking energy: -168.373
Base-Backbone interact. energy: -0.006
local terms energy: -156.739909
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -31.998
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -47.137
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -547.485465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.485465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.812328 (E_RNA)
where:
Base-Base interactions energy: -397.968
where: short stacking energy: -156.038
Base-Backbone interact. energy: -0.294
local terms energy: -149.549903
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -25.666
tors. eta vs tors. theta energy: -42.154
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: 6, replica: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -534.233714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.233714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.685471 (E_RNA)
where:
Base-Base interactions energy: -393.491
where: short stacking energy: -152.345
Base-Backbone interact. energy: -0.390
local terms energy: -140.804684
where:
bonds (distance) C4'-P energy: -24.706
bonds (distance) P-C4' energy: -23.867
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -43.579
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: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -552.593151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.593151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.662182 (E_RNA)
where:
Base-Base interactions energy: -410.679
where: short stacking energy: -162.571
Base-Backbone interact. energy: -0.043
local terms energy: -141.940087
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -17.690
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -532.086593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.086593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.845492 (E_RNA)
where:
Base-Base interactions energy: -394.791
where: short stacking energy: -157.529
Base-Backbone interact. energy: -0.005
local terms energy: -138.049273
where:
bonds (distance) C4'-P energy: -18.944
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -45.376
Dist. restrs. and SS energy: 0.759 (S_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: 194
Temperature: 1.300000
Total energy: -485.078709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.078709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.818871 (E_RNA)
where:
Base-Base interactions energy: -364.899
where: short stacking energy: -135.794
Base-Backbone interact. energy: 0.698
local terms energy: -124.617294
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: -37.175
Dist. restrs. and SS energy: 3.740 (S_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: 194
Temperature: 1.350000
Total energy: -470.103556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.103556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.850647 (E_RNA)
where:
Base-Base interactions energy: -353.612
where: short stacking energy: -129.226
Base-Backbone interact. energy: 2.485
local terms energy: -122.723624
where:
bonds (distance) C4'-P energy: -19.612
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -20.213
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -35.124
Dist. restrs. and SS energy: 3.747 (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: 6
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -591.280861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.280861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.580758 (E_RNA)
where:
Base-Base interactions energy: -416.269
where: short stacking energy: -164.965
Base-Backbone interact. energy: -0.001
local terms energy: -175.310817
where:
bonds (distance) C4'-P energy: -34.236
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -34.204
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -49.396
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: 1
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -580.301089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.301089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.482096 (E_RNA)
where:
Base-Base interactions energy: -428.802
where: short stacking energy: -168.781
Base-Backbone interact. energy: -0.213
local terms energy: -151.467260
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -47.119
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: 3, replica: 8
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -573.388623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.388623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.773235 (E_RNA)
where:
Base-Base interactions energy: -414.107
where: short stacking energy: -163.623
Base-Backbone interact. energy: -0.015
local terms energy: -159.651265
where:
bonds (distance) C4'-P energy: -25.443
bonds (distance) P-C4' energy: -35.971
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -45.196
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: 4, replica: 7
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -558.033881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.183041 (E_RNA)
where:
Base-Base interactions energy: -409.078
where: short stacking energy: -165.550
Base-Backbone interact. energy: -0.002
local terms energy: -149.103764
where:
bonds (distance) C4'-P energy: -26.009
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -45.637
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: 5, replica: 10
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -553.237089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.237089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.301301 (E_RNA)
where:
Base-Base interactions energy: -403.701
where: short stacking energy: -154.835
Base-Backbone interact. energy: -0.011
local terms energy: -149.589719
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -20.458
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -574.837118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.837118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.913234 (E_RNA)
where:
Base-Base interactions energy: -407.999
where: short stacking energy: -160.790
Base-Backbone interact. energy: -0.020
local terms energy: -166.894818
where:
bonds (distance) C4'-P energy: -33.368
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -49.969
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -525.514990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.514990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.972713 (E_RNA)
where:
Base-Base interactions energy: -386.443
where: short stacking energy: -155.636
Base-Backbone interact. energy: -0.009
local terms energy: -139.520823
where:
bonds (distance) C4'-P energy: -24.877
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -39.283
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: 8, replica: 9
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -511.107778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.107778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.583743 (E_RNA)
where:
Base-Base interactions energy: -374.517
where: short stacking energy: -142.517
Base-Backbone interact. energy: 0.399
local terms energy: -137.465651
where:
bonds (distance) C4'-P energy: -26.939
bonds (distance) P-C4' energy: -24.655
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -16.870
tors. eta vs tors. theta energy: -38.705
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: 9, replica: 3
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -518.442840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.442840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.658196 (E_RNA)
where:
Base-Base interactions energy: -380.957
where: short stacking energy: -159.047
Base-Backbone interact. energy: -0.007
local terms energy: -137.693966
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -11.263
tors. eta vs tors. theta energy: -44.828
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: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -463.346964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.346964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.292901 (E_RNA)
where:
Base-Base interactions energy: -351.691
where: short stacking energy: -131.626
Base-Backbone interact. energy: -0.351
local terms energy: -112.251591
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -14.812
flat angles C4'-P-C4' energy: -23.594
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -32.058
Dist. restrs. and SS energy: 0.946 (S_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: -596.167450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.167450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.380541 (E_RNA)
where:
Base-Base interactions energy: -435.232
where: short stacking energy: -175.396
Base-Backbone interact. energy: -0.000
local terms energy: -161.148449
where:
bonds (distance) C4'-P energy: -25.232
bonds (distance) P-C4' energy: -24.433
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -52.632
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: 1
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -569.911362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.911362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.963801 (E_RNA)
where:
Base-Base interactions energy: -414.862
where: short stacking energy: -162.301
Base-Backbone interact. energy: -0.019
local terms energy: -155.082940
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -46.327
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: 7
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -573.734079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.734079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.079696 (E_RNA)
where:
Base-Base interactions energy: -412.083
where: short stacking energy: -162.582
Base-Backbone interact. energy: -0.007
local terms energy: -161.989735
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -34.783
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: -49.495
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: 8
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -557.882510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.882510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.141604 (E_RNA)
where:
Base-Base interactions energy: -409.534
where: short stacking energy: -158.996
Base-Backbone interact. energy: -0.054
local terms energy: -148.851137
where:
bonds (distance) C4'-P energy: -27.440
bonds (distance) P-C4' energy: -28.383
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -43.964
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -554.897511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.897511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.609956 (E_RNA)
where:
Base-Base interactions energy: -399.687
where: short stacking energy: -150.200
Base-Backbone interact. energy: -0.012
local terms energy: -155.910656
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -48.231
Dist. restrs. and SS energy: 0.712 (S_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: 196
Temperature: 1.150000
Total energy: -552.497291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.497291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.017199 (E_RNA)
where:
Base-Base interactions energy: -406.330
where: short stacking energy: -159.985
Base-Backbone interact. energy: -0.073
local terms energy: -146.614557
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -26.196
flat angles C4'-P-C4' energy: -30.591
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -43.572
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: 7, replica: 2
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -537.109904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.109904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.554926 (E_RNA)
where:
Base-Base interactions energy: -386.220
where: short stacking energy: -150.746
Base-Backbone interact. energy: -0.005
local terms energy: -151.330372
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -47.102
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: 8, replica: 9
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -481.798220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.798220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.387582 (E_RNA)
where:
Base-Base interactions energy: -355.287
where: short stacking energy: -136.426
Base-Backbone interact. energy: 0.891
local terms energy: -127.991211
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -19.515
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -18.571
tors. eta vs tors. theta energy: -39.052
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: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -525.759462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.759462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.565414 (E_RNA)
where:
Base-Base interactions energy: -379.780
where: short stacking energy: -148.611
Base-Backbone interact. energy: -0.004
local terms energy: -146.781872
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -25.928
tors. eta vs tors. theta energy: -46.043
Dist. restrs. and SS energy: 0.806 (S_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: 196
Temperature: 1.350000
Total energy: -453.301747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.301747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.379617 (E_RNA)
where:
Base-Base interactions energy: -348.641
where: short stacking energy: -129.335
Base-Backbone interact. energy: -0.638
local terms energy: -105.100825
where:
bonds (distance) C4'-P energy: -13.723
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -22.143
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -29.212
Dist. restrs. and SS energy: 1.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -587.325319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.325319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.630006 (E_RNA)
where:
Base-Base interactions energy: -420.875
where: short stacking energy: -168.885
Base-Backbone interact. energy: -0.002
local terms energy: -166.753636
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -50.855
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: 7
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -583.148768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.148768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.358679 (E_RNA)
where:
Base-Base interactions energy: -411.030
where: short stacking energy: -158.503
Base-Backbone interact. energy: -0.293
local terms energy: -172.126049
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -31.388
flat angles C4'-P-C4' energy: -35.228
flat angles P-C4'-P energy: -28.739
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -569.957094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.957094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.063648 (E_RNA)
where:
Base-Base interactions energy: -417.078
where: short stacking energy: -161.752
Base-Backbone interact. energy: -0.009
local terms energy: -152.977088
where:
bonds (distance) C4'-P energy: -23.268
bonds (distance) P-C4' energy: -24.091
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -45.218
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: 4, replica: 4
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -560.462976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.462976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.612751 (E_RNA)
where:
Base-Base interactions energy: -412.168
where: short stacking energy: -167.758
Base-Backbone interact. energy: -0.014
local terms energy: -148.430791
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -25.031
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -49.469
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: 5, replica: 8
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -556.424613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.424613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.619636 (E_RNA)
where:
Base-Base interactions energy: -402.704
where: short stacking energy: -162.957
Base-Backbone interact. energy: -0.005
local terms energy: -153.910208
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -33.663
flat angles C4'-P-C4' energy: -26.373
flat angles P-C4'-P energy: -18.793
tors. eta vs tors. theta energy: -46.325
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: 2
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -531.248659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.248659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.619961 (E_RNA)
where:
Base-Base interactions energy: -399.227
where: short stacking energy: -150.543
Base-Backbone interact. energy: -0.024
local terms energy: -132.369025
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -14.437
tors. eta vs tors. theta energy: -39.558
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: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -541.741163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.741163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.781424 (E_RNA)
where:
Base-Base interactions energy: -398.292
where: short stacking energy: -154.652
Base-Backbone interact. energy: -0.044
local terms energy: -144.445288
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -23.128
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -45.284
Dist. restrs. and SS energy: 1.040 (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: 3
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -526.833927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.833927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.137851 (E_RNA)
where:
Base-Base interactions energy: -392.332
where: short stacking energy: -156.625
Base-Backbone interact. energy: -0.001
local terms energy: -134.805200
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -17.120
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -46.704
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: 9, replica: 9
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -473.443534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.443534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.781286 (E_RNA)
where:
Base-Base interactions energy: -350.788
where: short stacking energy: -129.279
Base-Backbone interact. energy: 1.140
local terms energy: -129.133135
where:
bonds (distance) C4'-P energy: -18.625
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -36.839
Dist. restrs. and SS energy: 5.338 (S_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: 197
Temperature: 1.350000
Total energy: -470.102252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.102252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.980993 (E_RNA)
where:
Base-Base interactions energy: -350.785
where: short stacking energy: -123.225
Base-Backbone interact. energy: -0.401
local terms energy: -119.794976
where:
bonds (distance) C4'-P energy: -23.135
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -31.362
Dist. restrs. and SS energy: 0.879 (S_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: 198
Temperature: 0.900000
Total energy: -586.714154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.714154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.733297 (E_RNA)
where:
Base-Base interactions energy: -424.322
where: short stacking energy: -170.079
Base-Backbone interact. energy: -0.001
local terms energy: -162.410465
where:
bonds (distance) C4'-P energy: -30.819
bonds (distance) P-C4' energy: -29.162
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -47.656
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: 7
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -589.186393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.186393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.364438 (E_RNA)
where:
Base-Base interactions energy: -429.035
where: short stacking energy: -173.726
Base-Backbone interact. energy: -0.001
local terms energy: -164.733956
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -45.863
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.406 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -566.606595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.991883 (E_RNA)
where:
Base-Base interactions energy: -413.771
where: short stacking energy: -162.827
Base-Backbone interact. energy: -0.246
local terms energy: -152.975644
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -44.953
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: 4, replica: 1
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -558.992642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.992642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.399766 (E_RNA)
where:
Base-Base interactions energy: -402.120
where: short stacking energy: -159.056
Base-Backbone interact. energy: -0.001
local terms energy: -157.279415
where:
bonds (distance) C4'-P energy: -25.884
bonds (distance) P-C4' energy: -28.518
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -50.271
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: 8
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -548.562962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.852733 (E_RNA)
where:
Base-Base interactions energy: -402.279
where: short stacking energy: -152.739
Base-Backbone interact. energy: -0.003
local terms energy: -146.570922
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -26.711
flat angles P-C4'-P energy: -22.291
tors. eta vs tors. theta energy: -47.828
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: 2
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -540.260330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.260330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.519723 (E_RNA)
where:
Base-Base interactions energy: -389.376
where: short stacking energy: -149.658
Base-Backbone interact. energy: -0.105
local terms energy: -151.039092
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -26.834
flat angles C4'-P-C4' energy: -35.416
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -43.556
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: 7, replica: 3
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -543.889364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.889364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.200617 (E_RNA)
where:
Base-Base interactions energy: -402.743
where: short stacking energy: -152.131
Base-Backbone interact. energy: -0.237
local terms energy: -141.220387
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -44.034
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: 8, replica: 10
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -538.791255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.791255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.895725 (E_RNA)
where:
Base-Base interactions energy: -394.006
where: short stacking energy: -147.240
Base-Backbone interact. energy: -0.065
local terms energy: -144.824700
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -19.702
flat angles C4'-P-C4' energy: -33.672
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -46.077
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -467.241325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.241325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.973706 (E_RNA)
where:
Base-Base interactions energy: -340.746
where: short stacking energy: -127.722
Base-Backbone interact. energy: -0.682
local terms energy: -129.545182
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -36.281
Dist. restrs. and SS energy: 3.732 (S_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: 198
Temperature: 1.350000
Total energy: -467.405799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.405799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.182721 (E_RNA)
where:
Base-Base interactions energy: -341.279
where: short stacking energy: -124.485
Base-Backbone interact. energy: 1.139
local terms energy: -128.041888
where:
bonds (distance) C4'-P energy: -21.555
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -36.687
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: 1, replica: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -589.400294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.524867 (E_RNA)
where:
Base-Base interactions energy: -435.905
where: short stacking energy: -171.458
Base-Backbone interact. energy: -0.000
local terms energy: -153.619700
where:
bonds (distance) C4'-P energy: -21.556
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -47.223
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: 7
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -579.817889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.817889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.213400 (E_RNA)
where:
Base-Base interactions energy: -417.248
where: short stacking energy: -168.751
Base-Backbone interact. energy: 0.867
local terms energy: -164.534476
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -36.923
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -50.618
Dist. restrs. and SS energy: 0.396 (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: 199
Temperature: 1.000000
Total energy: -568.390501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.390501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.524503 (E_RNA)
where:
Base-Base interactions energy: -410.846
where: short stacking energy: -159.172
Base-Backbone interact. energy: -0.003
local terms energy: -157.675604
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -30.879
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -28.496
tors. eta vs tors. theta energy: -41.074
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: 199
Temperature: 1.050000
Total energy: -564.502982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.502982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.906072 (E_RNA)
where:
Base-Base interactions energy: -416.602
where: short stacking energy: -165.794
Base-Backbone interact. energy: -0.040
local terms energy: -148.263869
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -21.111
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -48.791
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: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -572.526198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.526198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.715948 (E_RNA)
where:
Base-Base interactions energy: -415.578
where: short stacking energy: -163.055
Base-Backbone interact. energy: -0.002
local terms energy: -157.135945
where:
bonds (distance) C4'-P energy: -23.840
bonds (distance) P-C4' energy: -31.739
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -45.350
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: 6, replica: 3
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -536.896478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.896478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.235207 (E_RNA)
where:
Base-Base interactions energy: -390.744
where: short stacking energy: -152.647
Base-Backbone interact. energy: -0.055
local terms energy: -146.436754
where:
bonds (distance) C4'-P energy: -20.489
bonds (distance) P-C4' energy: -27.018
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -43.858
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: 2
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -543.740792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.740792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.105181 (E_RNA)
where:
Base-Base interactions energy: -399.171
where: short stacking energy: -153.905
Base-Backbone interact. energy: -0.026
local terms energy: -144.908165
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -47.402
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: 10
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -527.256894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.256894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.917886 (E_RNA)
where:
Base-Base interactions energy: -386.912
where: short stacking energy: -153.315
Base-Backbone interact. energy: 0.134
local terms energy: -141.577741
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -25.805
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -46.933
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -468.388037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.388037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.042501 (E_RNA)
where:
Base-Base interactions energy: -339.789
where: short stacking energy: -132.227
Base-Backbone interact. energy: -0.924
local terms energy: -128.977263
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -27.717
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -35.377
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -438.769279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.769279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.915361 (E_RNA)
where:
Base-Base interactions energy: -337.656
where: short stacking energy: -115.793
Base-Backbone interact. energy: -0.685
local terms energy: -102.574816
where:
bonds (distance) C4'-P energy: -13.190
bonds (distance) P-C4' energy: -27.097
flat angles C4'-P-C4' energy: -17.445
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -31.762
Dist. restrs. and SS energy: 2.146 (S_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: 200
Temperature: 0.900000
Total energy: -590.800640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.800640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.130975 (E_RNA)
where:
Base-Base interactions energy: -427.413
where: short stacking energy: -168.864
Base-Backbone interact. energy: -0.026
local terms energy: -163.691304
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -27.951
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -51.560
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: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -581.172568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.172568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.356443 (E_RNA)
where:
Base-Base interactions energy: -423.475
where: short stacking energy: -168.626
Base-Backbone interact. energy: -0.001
local terms energy: -158.181790
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -572.356985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.356985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.382858 (E_RNA)
where:
Base-Base interactions energy: -418.401
where: short stacking energy: -165.889
Base-Backbone interact. energy: -0.153
local terms energy: -153.828943
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -25.362
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -46.379
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -558.683246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.683246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.858574 (E_RNA)
where:
Base-Base interactions energy: -414.195
where: short stacking energy: -161.388
Base-Backbone interact. energy: -0.001
local terms energy: -145.360774
where:
bonds (distance) C4'-P energy: -15.881
bonds (distance) P-C4' energy: -29.848
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -45.504
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -556.469882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.469882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.634757 (E_RNA)
where:
Base-Base interactions energy: -405.330
where: short stacking energy: -155.494
Base-Backbone interact. energy: -0.420
local terms energy: -150.884439
where:
bonds (distance) C4'-P energy: -28.959
bonds (distance) P-C4' energy: -20.212
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -24.394
tors. eta vs tors. theta energy: -44.379
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: 6, replica: 3
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -540.293899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.293899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.060399 (E_RNA)
where:
Base-Base interactions energy: -398.948
where: short stacking energy: -159.517
Base-Backbone interact. energy: -0.496
local terms energy: -141.617022
where:
bonds (distance) C4'-P energy: -21.369
bonds (distance) P-C4' energy: -18.104
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -46.234
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: 7, replica: 2
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -544.836941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.836941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.252279 (E_RNA)
where:
Base-Base interactions energy: -394.935
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.008
local terms energy: -150.309329
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -27.362
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -46.927
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: 10
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -537.698234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.698234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.484445 (E_RNA)
where:
Base-Base interactions energy: -398.243
where: short stacking energy: -153.973
Base-Backbone interact. energy: -0.077
local terms energy: -140.961366
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -18.493
tors. eta vs tors. theta energy: -45.334
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -453.734491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.734491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.390268 (E_RNA)
where:
Base-Base interactions energy: -334.037
where: short stacking energy: -123.043
Base-Backbone interact. energy: -0.089
local terms energy: -124.264246
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -18.059
tors. eta vs tors. theta energy: -29.815
Dist. restrs. and SS energy: 4.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -459.923603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.560200 (E_RNA)
where:
Base-Base interactions energy: -346.963
where: short stacking energy: -128.201
Base-Backbone interact. energy: 0.580
local terms energy: -119.178000
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -20.697
flat angles C4'-P-C4' energy: -25.587
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -31.943
Dist. restrs. and SS energy: 5.637 (S_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: 201
Temperature: 0.900000
Total energy: -587.802151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.802151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.828003 (E_RNA)
where:
Base-Base interactions energy: -423.051
where: short stacking energy: -163.513
Base-Backbone interact. energy: -0.000
local terms energy: -164.776290
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -50.083
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -580.718794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.718794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.876934 (E_RNA)
where:
Base-Base interactions energy: -418.823
where: short stacking energy: -163.250
Base-Backbone interact. energy: -0.002
local terms energy: -162.589172
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -24.417
tors. eta vs tors. theta energy: -46.357
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -574.042076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.042076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.208404 (E_RNA)
where:
Base-Base interactions energy: -417.774
where: short stacking energy: -164.053
Base-Backbone interact. energy: -0.239
local terms energy: -157.074563
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -35.727
flat angles P-C4'-P energy: -14.661
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -554.257612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.257612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.608610 (E_RNA)
where:
Base-Base interactions energy: -415.229
where: short stacking energy: -168.217
Base-Backbone interact. energy: -0.046
local terms energy: -139.333276
where:
bonds (distance) C4'-P energy: -17.339
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -41.767
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: 4
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -551.666453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.666453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.142675 (E_RNA)
where:
Base-Base interactions energy: -415.650
where: short stacking energy: -155.630
Base-Backbone interact. energy: -0.013
local terms energy: -136.479334
where:
bonds (distance) C4'-P energy: -11.201
bonds (distance) P-C4' energy: -23.736
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -50.821
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: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -543.436941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.436941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.764506 (E_RNA)
where:
Base-Base interactions energy: -402.207
where: short stacking energy: -155.731
Base-Backbone interact. energy: -0.001
local terms energy: -141.557011
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -23.461
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -42.878
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: 7, replica: 3
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -529.298516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.298516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.882030 (E_RNA)
where:
Base-Base interactions energy: -394.498
where: short stacking energy: -151.655
Base-Backbone interact. energy: -0.150
local terms energy: -135.234045
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -22.484
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -17.780
tors. eta vs tors. theta energy: -43.843
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: 10
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -533.185734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.185734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.658431 (E_RNA)
where:
Base-Base interactions energy: -390.435
where: short stacking energy: -150.430
Base-Backbone interact. energy: 0.412
local terms energy: -144.163066
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -25.996
flat angles C4'-P-C4' energy: -28.483
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -43.645
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -473.367698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.367698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.484705 (E_RNA)
where:
Base-Base interactions energy: -344.201
where: short stacking energy: -133.332
Base-Backbone interact. energy: -0.322
local terms energy: -129.961847
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -20.073
tors. eta vs tors. theta energy: -34.782
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: 9
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -457.150217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.150217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.833677 (E_RNA)
where:
Base-Base interactions energy: -336.909
where: short stacking energy: -123.613
Base-Backbone interact. energy: 1.666
local terms energy: -123.590106
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -23.715
flat angles C4'-P-C4' energy: -26.885
flat angles P-C4'-P energy: -11.915
tors. eta vs tors. theta energy: -36.320
Dist. restrs. and SS energy: 1.683 (S_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: 202
Temperature: 0.900000
Total energy: -589.346113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.346113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.895190 (E_RNA)
where:
Base-Base interactions energy: -416.139
where: short stacking energy: -159.514
Base-Backbone interact. energy: -0.166
local terms energy: -174.447422
where:
bonds (distance) C4'-P energy: -32.689
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -51.331
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -576.550632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.550632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.148786 (E_RNA)
where:
Base-Base interactions energy: -419.964
where: short stacking energy: -166.467
Base-Backbone interact. energy: -0.005
local terms energy: -160.081920
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -36.329
flat angles P-C4'-P energy: -26.803
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.902 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -571.519014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.519014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.762187 (E_RNA)
where:
Base-Base interactions energy: -420.946
where: short stacking energy: -170.736
Base-Backbone interact. energy: -0.041
local terms energy: -150.774401
where:
bonds (distance) C4'-P energy: -18.898
bonds (distance) P-C4' energy: -30.698
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -19.315
tors. eta vs tors. theta energy: -48.449
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: 1
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -561.799169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.982366 (E_RNA)
where:
Base-Base interactions energy: -410.971
where: short stacking energy: -158.019
Base-Backbone interact. energy: -0.044
local terms energy: -151.144637
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -43.537
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -556.612953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.612953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.849640 (E_RNA)
where:
Base-Base interactions energy: -404.612
where: short stacking energy: -156.672
Base-Backbone interact. energy: -0.001
local terms energy: -152.236970
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -44.997
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: 6, replica: 4
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -563.107509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.107509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.373687 (E_RNA)
where:
Base-Base interactions energy: -417.861
where: short stacking energy: -160.938
Base-Backbone interact. energy: -0.027
local terms energy: -145.486008
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -25.693
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -49.779
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: 7, replica: 3
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -542.853650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.853650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.153064 (E_RNA)
where:
Base-Base interactions energy: -399.218
where: short stacking energy: -153.542
Base-Backbone interact. energy: -0.017
local terms energy: -143.918072
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -18.238
tors. eta vs tors. theta energy: -48.622
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -530.295996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.295996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.496802 (E_RNA)
where:
Base-Base interactions energy: -392.337
where: short stacking energy: -155.724
Base-Backbone interact. energy: 0.839
local terms energy: -138.998581
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -17.060
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -460.756044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.756044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.711559 (E_RNA)
where:
Base-Base interactions energy: -343.945
where: short stacking energy: -127.286
Base-Backbone interact. energy: -0.203
local terms energy: -117.564178
where:
bonds (distance) C4'-P energy: -17.014
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -23.660
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -32.320
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: 10, replica: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -469.908704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.908704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.521863 (E_RNA)
where:
Base-Base interactions energy: -341.712
where: short stacking energy: -126.839
Base-Backbone interact. energy: -0.137
local terms energy: -128.673041
where:
bonds (distance) C4'-P energy: -21.617
bonds (distance) P-C4' energy: -23.575
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -35.786
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: 7
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -593.840173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.840173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.915243 (E_RNA)
where:
Base-Base interactions energy: -431.631
where: short stacking energy: -169.439
Base-Backbone interact. energy: -0.215
local terms energy: -162.069253
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -50.266
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: 8
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -579.030028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.030028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.218657 (E_RNA)
where:
Base-Base interactions energy: -420.662
where: short stacking energy: -165.050
Base-Backbone interact. energy: -0.010
local terms energy: -158.546086
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -28.920
tors. eta vs tors. theta energy: -47.093
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: 3, replica: 6
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -576.137489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.137489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.698420 (E_RNA)
where:
Base-Base interactions energy: -419.460
where: short stacking energy: -167.995
Base-Backbone interact. energy: -0.291
local terms energy: -157.973755
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -567.432764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.809093 (E_RNA)
where:
Base-Base interactions energy: -412.186
where: short stacking energy: -160.826
Base-Backbone interact. energy: -0.159
local terms energy: -155.464462
where:
bonds (distance) C4'-P energy: -29.421
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -47.149
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: 2
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -549.332965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.332965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.406532 (E_RNA)
where:
Base-Base interactions energy: -400.756
where: short stacking energy: -158.752
Base-Backbone interact. energy: -0.289
local terms energy: -148.362166
where:
bonds (distance) C4'-P energy: -18.952
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -47.115
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: 3
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -548.457342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.457342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.758482 (E_RNA)
where:
Base-Base interactions energy: -403.224
where: short stacking energy: -158.673
Base-Backbone interact. energy: -0.004
local terms energy: -145.531161
where:
bonds (distance) C4'-P energy: -22.057
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -30.373
flat angles P-C4'-P energy: -24.217
tors. eta vs tors. theta energy: -46.125
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: 7, replica: 4
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -543.281397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.281397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.657495 (E_RNA)
where:
Base-Base interactions energy: -394.242
where: short stacking energy: -152.356
Base-Backbone interact. energy: -0.041
local terms energy: -149.374390
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -17.509
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -43.841
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: 9
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -482.389648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.389648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.017391 (E_RNA)
where:
Base-Base interactions energy: -371.513
where: short stacking energy: -137.751
Base-Backbone interact. energy: -0.437
local terms energy: -111.067447
where:
bonds (distance) C4'-P energy: -10.020
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -26.495
flat angles P-C4'-P energy: -12.353
tors. eta vs tors. theta energy: -39.389
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: 9, replica: 10
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -515.564170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.564170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.416499 (E_RNA)
where:
Base-Base interactions energy: -382.346
where: short stacking energy: -148.166
Base-Backbone interact. energy: -0.623
local terms energy: -135.430974
where:
bonds (distance) C4'-P energy: -21.061
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -45.326
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -440.185367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.185367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.898749 (E_RNA)
where:
Base-Base interactions energy: -327.539
where: short stacking energy: -109.113
Base-Backbone interact. energy: 0.079
local terms energy: -113.438379
where:
bonds (distance) C4'-P energy: -17.499
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -28.384
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: 8
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -583.843534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.843534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.990578 (E_RNA)
where:
Base-Base interactions energy: -419.565
where: short stacking energy: -162.634
Base-Backbone interact. energy: -0.123
local terms energy: -164.302912
where:
bonds (distance) C4'-P energy: -29.278
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -28.227
tors. eta vs tors. theta energy: -44.789
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: 2, replica: 7
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -570.773277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.773277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.913079 (E_RNA)
where:
Base-Base interactions energy: -416.821
where: short stacking energy: -162.759
Base-Backbone interact. energy: -0.023
local terms energy: -155.232421
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -573.597147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.597147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.791419 (E_RNA)
where:
Base-Base interactions energy: -420.014
where: short stacking energy: -166.295
Base-Backbone interact. energy: -0.001
local terms energy: -153.777081
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -23.959
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -45.104
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: 6
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -558.080559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.080559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.567587 (E_RNA)
where:
Base-Base interactions energy: -397.025
where: short stacking energy: -150.805
Base-Backbone interact. energy: -0.004
local terms energy: -161.538612
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -35.928
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -47.498
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: 5, replica: 3
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -567.269261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.269261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.629441 (E_RNA)
where:
Base-Base interactions energy: -418.738
where: short stacking energy: -167.534
Base-Backbone interact. energy: -0.007
local terms energy: -148.884955
where:
bonds (distance) C4'-P energy: -20.031
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -46.531
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: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -556.129069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.129069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.265294 (E_RNA)
where:
Base-Base interactions energy: -401.403
where: short stacking energy: -154.335
Base-Backbone interact. energy: -0.042
local terms energy: -154.819897
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -46.005
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: 4
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -559.950967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.950967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.446350 (E_RNA)
where:
Base-Base interactions energy: -408.861
where: short stacking energy: -162.851
Base-Backbone interact. energy: -0.035
local terms energy: -151.723539
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -25.449
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -16.936
tors. eta vs tors. theta energy: -48.239
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -482.724084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.724084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.776604 (E_RNA)
where:
Base-Base interactions energy: -365.847
where: short stacking energy: -139.956
Base-Backbone interact. energy: -0.227
local terms energy: -121.702264
where:
bonds (distance) C4'-P energy: -12.851
bonds (distance) P-C4' energy: -23.101
flat angles C4'-P-C4' energy: -26.613
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -35.992
Dist. restrs. and SS energy: 5.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -518.919857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.919857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.520942 (E_RNA)
where:
Base-Base interactions energy: -380.128
where: short stacking energy: -145.374
Base-Backbone interact. energy: -0.049
local terms energy: -140.814766
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -46.052
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -453.289763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.289763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.505446 (E_RNA)
where:
Base-Base interactions energy: -329.833
where: short stacking energy: -127.178
Base-Backbone interact. energy: -0.531
local terms energy: -124.142098
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -32.957
Dist. restrs. and SS energy: 1.216 (S_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: 205
Temperature: 0.900000
Total energy: -587.560643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.560643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.835802 (E_RNA)
where:
Base-Base interactions energy: -422.657
where: short stacking energy: -172.551
Base-Backbone interact. energy: -0.001
local terms energy: -165.178471
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -34.282
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -47.118
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: 1
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -576.651329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.651329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.989647 (E_RNA)
where:
Base-Base interactions energy: -417.448
where: short stacking energy: -157.525
Base-Backbone interact. energy: -0.007
local terms energy: -159.534797
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -34.513
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -48.365
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: 7
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -571.592275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.592275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.786556 (E_RNA)
where:
Base-Base interactions energy: -411.204
where: short stacking energy: -158.268
Base-Backbone interact. energy: -0.002
local terms energy: -165.011112
where:
bonds (distance) C4'-P energy: -27.387
bonds (distance) P-C4' energy: -33.902
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -26.255
tors. eta vs tors. theta energy: -48.991
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.430 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -557.279933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.279933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.444721 (E_RNA)
where:
Base-Base interactions energy: -403.916
where: short stacking energy: -154.982
Base-Backbone interact. energy: -0.334
local terms energy: -153.195200
where:
bonds (distance) C4'-P energy: -28.619
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -24.844
tors. eta vs tors. theta energy: -42.932
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: 6
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -561.409453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.409453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.505389 (E_RNA)
where:
Base-Base interactions energy: -404.424
where: short stacking energy: -158.876
Base-Backbone interact. energy: -0.000
local terms energy: -157.081318
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -47.925
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: 4
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -559.908243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.908243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.181199 (E_RNA)
where:
Base-Base interactions energy: -413.192
where: short stacking energy: -156.858
Base-Backbone interact. energy: -0.009
local terms energy: -147.206205
where:
bonds (distance) C4'-P energy: -21.772
bonds (distance) P-C4' energy: -30.614
flat angles C4'-P-C4' energy: -25.769
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -551.423612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.423612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.579837 (E_RNA)
where:
Base-Base interactions energy: -407.461
where: short stacking energy: -159.742
Base-Backbone interact. energy: -0.181
local terms energy: -143.937597
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -23.749
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -46.319
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: 8, replica: 10
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -525.507393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.507393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.025450 (E_RNA)
where:
Base-Base interactions energy: -384.385
where: short stacking energy: -149.684
Base-Backbone interact. energy: 0.148
local terms energy: -145.041328
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -44.801
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -467.459335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.459335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.400497 (E_RNA)
where:
Base-Base interactions energy: -346.996
where: short stacking energy: -128.636
Base-Backbone interact. energy: -0.532
local terms energy: -120.872613
where:
bonds (distance) C4'-P energy: -21.712
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -8.555
tors. eta vs tors. theta energy: -33.213
Dist. restrs. and SS energy: 0.941 (S_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: 205
Temperature: 1.350000
Total energy: -463.105316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.105316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.311439 (E_RNA)
where:
Base-Base interactions energy: -351.113
where: short stacking energy: -132.668
Base-Backbone interact. energy: -0.012
local terms energy: -114.186039
where:
bonds (distance) C4'-P energy: -19.348
bonds (distance) P-C4' energy: -20.784
flat angles C4'-P-C4' energy: -25.612
flat angles P-C4'-P energy: -14.965
tors. eta vs tors. theta energy: -33.476
Dist. restrs. and SS energy: 2.206 (S_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: 206
Temperature: 0.900000
Total energy: -587.760705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.760705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.123210 (E_RNA)
where:
Base-Base interactions energy: -424.109
where: short stacking energy: -169.328
Base-Backbone interact. energy: -0.075
local terms energy: -163.939551
where:
bonds (distance) C4'-P energy: -27.366
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -32.282
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -48.823
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: 8
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -576.823917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.823917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.225874 (E_RNA)
where:
Base-Base interactions energy: -415.006
where: short stacking energy: -166.736
Base-Backbone interact. energy: -0.003
local terms energy: -162.216651
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -35.566
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -48.897
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: 3, replica: 7
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -568.490787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.490787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.679952 (E_RNA)
where:
Base-Base interactions energy: -422.028
where: short stacking energy: -170.924
Base-Backbone interact. energy: -0.220
local terms energy: -149.149679
where:
bonds (distance) C4'-P energy: -19.834
bonds (distance) P-C4' energy: -20.487
flat angles C4'-P-C4' energy: -33.363
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -49.278
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -568.006915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.006915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.576461 (E_RNA)
where:
Base-Base interactions energy: -414.255
where: short stacking energy: -164.141
Base-Backbone interact. energy: -0.072
local terms energy: -154.249614
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -28.607
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -45.215
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: 5, replica: 6
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -574.453795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.453795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.610370 (E_RNA)
where:
Base-Base interactions energy: -415.937
where: short stacking energy: -163.283
Base-Backbone interact. energy: -0.428
local terms energy: -158.245119
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -47.870
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: 4
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -559.600819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.600819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.886919 (E_RNA)
where:
Base-Base interactions energy: -410.657
where: short stacking energy: -159.696
Base-Backbone interact. energy: -0.168
local terms energy: -149.062440
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -45.399
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: 7, replica: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -532.499647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.723459 (E_RNA)
where:
Base-Base interactions energy: -399.630
where: short stacking energy: -148.707
Base-Backbone interact. energy: -0.025
local terms energy: -133.100094
where:
bonds (distance) C4'-P energy: -17.206
bonds (distance) P-C4' energy: -21.806
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.224 (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: 2
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -535.928362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.928362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.344561 (E_RNA)
where:
Base-Base interactions energy: -401.216
where: short stacking energy: -157.485
Base-Backbone interact. energy: -0.017
local terms energy: -135.111829
where:
bonds (distance) C4'-P energy: -9.718
bonds (distance) P-C4' energy: -23.407
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -44.316
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: 5
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -474.200143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.200143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.210134 (E_RNA)
where:
Base-Base interactions energy: -355.838
where: short stacking energy: -132.991
Base-Backbone interact. energy: 2.209
local terms energy: -121.580919
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -25.675
flat angles C4'-P-C4' energy: -24.619
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -35.218
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -472.415601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.415601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.745327 (E_RNA)
where:
Base-Base interactions energy: -349.369
where: short stacking energy: -128.208
Base-Backbone interact. energy: 0.789
local terms energy: -124.166195
where:
bonds (distance) C4'-P energy: -17.527
bonds (distance) P-C4' energy: -26.256
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -16.705
tors. eta vs tors. theta energy: -35.226
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: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -593.760071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.760071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.054275 (E_RNA)
where:
Base-Base interactions energy: -434.809
where: short stacking energy: -175.715
Base-Backbone interact. energy: -0.046
local terms energy: -159.199004
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -26.057
tors. eta vs tors. theta energy: -51.383
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: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -577.934686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.934686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.093616 (E_RNA)
where:
Base-Base interactions energy: -420.998
where: short stacking energy: -163.450
Base-Backbone interact. energy: -0.001
local terms energy: -157.094476
where:
bonds (distance) C4'-P energy: -23.257
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -25.910
tors. eta vs tors. theta energy: -48.433
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: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -579.888597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.888597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.064127 (E_RNA)
where:
Base-Base interactions energy: -420.475
where: short stacking energy: -165.220
Base-Backbone interact. energy: -0.000
local terms energy: -159.589212
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -29.319
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -48.406
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: 6
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -557.174010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.174010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.578631 (E_RNA)
where:
Base-Base interactions energy: -415.546
where: short stacking energy: -165.090
Base-Backbone interact. energy: -0.003
local terms energy: -142.857554
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -23.789
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -566.655001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.655001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.065900 (E_RNA)
where:
Base-Base interactions energy: -416.184
where: short stacking energy: -164.226
Base-Backbone interact. energy: -0.794
local terms energy: -150.088306
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -45.327
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: 6, replica: 10
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -539.231320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.231320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.746399 (E_RNA)
where:
Base-Base interactions energy: -398.289
where: short stacking energy: -152.074
Base-Backbone interact. energy: -0.004
local terms energy: -142.222055
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -29.296
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -45.303
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -547.051265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.051265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.220921 (E_RNA)
where:
Base-Base interactions energy: -399.050
where: short stacking energy: -154.731
Base-Backbone interact. energy: -0.122
local terms energy: -148.259719
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -46.104
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -535.004683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.004683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.364482 (E_RNA)
where:
Base-Base interactions energy: -401.343
where: short stacking energy: -158.230
Base-Backbone interact. energy: -0.001
local terms energy: -134.020961
where:
bonds (distance) C4'-P energy: -21.233
bonds (distance) P-C4' energy: -24.153
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -43.510
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: 9, replica: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -475.476810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.476810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.236983 (E_RNA)
where:
Base-Base interactions energy: -347.868
where: short stacking energy: -136.404
Base-Backbone interact. energy: 0.177
local terms energy: -128.546051
where:
bonds (distance) C4'-P energy: -25.523
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -35.188
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: 10, replica: 9
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -469.889495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.889495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.395574 (E_RNA)
where:
Base-Base interactions energy: -358.442
where: short stacking energy: -132.613
Base-Backbone interact. energy: -0.534
local terms energy: -111.419918
where:
bonds (distance) C4'-P energy: -22.307
bonds (distance) P-C4' energy: -11.503
flat angles C4'-P-C4' energy: -24.601
flat angles P-C4'-P energy: -19.128
tors. eta vs tors. theta energy: -33.882
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: 1, replica: 1
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -587.357198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.357198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.676082 (E_RNA)
where:
Base-Base interactions energy: -421.132
where: short stacking energy: -167.565
Base-Backbone interact. energy: -0.401
local terms energy: -166.142793
where:
bonds (distance) C4'-P energy: -31.626
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -47.293
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: 2, replica: 7
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -587.512015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.512015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.609006 (E_RNA)
where:
Base-Base interactions energy: -425.337
where: short stacking energy: -164.736
Base-Backbone interact. energy: -0.046
local terms energy: -162.226348
where:
bonds (distance) C4'-P energy: -31.330
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -26.808
tors. eta vs tors. theta energy: -49.578
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: 6
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -564.554508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.730191 (E_RNA)
where:
Base-Base interactions energy: -407.969
where: short stacking energy: -160.430
Base-Backbone interact. energy: -0.290
local terms energy: -157.206045
where:
bonds (distance) C4'-P energy: -31.024
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -44.516
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -570.606660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.606660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.616360 (E_RNA)
where:
Base-Base interactions energy: -410.454
where: short stacking energy: -161.881
Base-Backbone interact. energy: -0.001
local terms energy: -161.152686
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -50.683
Dist. restrs. and SS energy: 0.010 (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: 10
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -547.433867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.433867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.659007 (E_RNA)
where:
Base-Base interactions energy: -412.963
where: short stacking energy: -169.800
Base-Backbone interact. energy: -0.293
local terms energy: -135.994832
where:
bonds (distance) C4'-P energy: -16.046
bonds (distance) P-C4' energy: -25.468
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -45.969
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -554.919970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.417552 (E_RNA)
where:
Base-Base interactions energy: -400.882
where: short stacking energy: -161.911
Base-Backbone interact. energy: -0.007
local terms energy: -154.527983
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -48.247
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: 7, replica: 4
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -557.436533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.436533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.605393 (E_RNA)
where:
Base-Base interactions energy: -402.142
where: short stacking energy: -162.764
Base-Backbone interact. energy: -0.001
local terms energy: -155.463053
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -33.648
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -46.609
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: 8, replica: 2
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -530.098575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.098575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.625700 (E_RNA)
where:
Base-Base interactions energy: -385.071
where: short stacking energy: -153.591
Base-Backbone interact. energy: -0.186
local terms energy: -145.368857
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -45.133
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: 9
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -469.328155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.328155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.498938 (E_RNA)
where:
Base-Base interactions energy: -347.240
where: short stacking energy: -129.424
Base-Backbone interact. energy: 1.525
local terms energy: -125.783287
where:
bonds (distance) C4'-P energy: -20.871
bonds (distance) P-C4' energy: -22.779
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: -31.638
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: 10, replica: 5
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -458.143125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.143125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.753755 (E_RNA)
where:
Base-Base interactions energy: -335.600
where: short stacking energy: -130.091
Base-Backbone interact. energy: 1.589
local terms energy: -124.742305
where:
bonds (distance) C4'-P energy: -10.752
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -36.289
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: 209
Temperature: 0.900000
Total energy: -589.162016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.162016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.294976 (E_RNA)
where:
Base-Base interactions energy: -424.146
where: short stacking energy: -170.184
Base-Backbone interact. energy: -0.018
local terms energy: -165.131116
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -27.245
flat angles C4'-P-C4' energy: -35.747
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -49.996
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -590.780334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.780334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.856130 (E_RNA)
where:
Base-Base interactions energy: -425.376
where: short stacking energy: -168.587
Base-Backbone interact. energy: -0.079
local terms energy: -166.213121
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -50.393
Dist. restrs. and SS energy: 0.076 (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: 6
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -562.833241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.833241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.038437 (E_RNA)
where:
Base-Base interactions energy: -417.585
where: short stacking energy: -160.151
Base-Backbone interact. energy: -0.708
local terms energy: -144.745349
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -22.441
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -44.977
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: 8
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -557.537187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.537187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.760419 (E_RNA)
where:
Base-Base interactions energy: -401.050
where: short stacking energy: -154.768
Base-Backbone interact. energy: -0.592
local terms energy: -157.447495
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -31.264
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -553.851671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.851671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.205403 (E_RNA)
where:
Base-Base interactions energy: -407.134
where: short stacking energy: -155.335
Base-Backbone interact. energy: -0.001
local terms energy: -148.252821
where:
bonds (distance) C4'-P energy: -22.812
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -45.631
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -557.492876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.492876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.642515 (E_RNA)
where:
Base-Base interactions energy: -404.783
where: short stacking energy: -155.093
Base-Backbone interact. energy: -0.583
local terms energy: -152.276170
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -25.514
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -44.344
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: 7, replica: 3
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -544.768342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.768342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.054463 (E_RNA)
where:
Base-Base interactions energy: -403.364
where: short stacking energy: -159.740
Base-Backbone interact. energy: -0.031
local terms energy: -142.034435
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -44.335
Dist. restrs. and SS energy: 0.286 (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: 9
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -482.302343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.302343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.759060 (E_RNA)
where:
Base-Base interactions energy: -369.221
where: short stacking energy: -137.256
Base-Backbone interact. energy: 0.898
local terms energy: -114.436400
where:
bonds (distance) C4'-P energy: -15.365
bonds (distance) P-C4' energy: -21.451
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: -32.584
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: 9, replica: 2
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -526.348676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.348676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.800523 (E_RNA)
where:
Base-Base interactions energy: -391.541
where: short stacking energy: -150.573
Base-Backbone interact. energy: -0.054
local terms energy: -135.205484
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -42.824
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: 10, replica: 5
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -448.902419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.902419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.239936 (E_RNA)
where:
Base-Base interactions energy: -336.971
where: short stacking energy: -125.787
Base-Backbone interact. energy: 2.188
local terms energy: -114.456797
where:
bonds (distance) C4'-P energy: -22.967
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -22.423
flat angles P-C4'-P energy: -10.745
tors. eta vs tors. theta energy: -31.486
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -595.407984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.407984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.470900 (E_RNA)
where:
Base-Base interactions energy: -425.524
where: short stacking energy: -169.112
Base-Backbone interact. energy: -0.001
local terms energy: -170.111058
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -32.824
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -51.018
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -587.717312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.717312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.871836 (E_RNA)
where:
Base-Base interactions energy: -428.996
where: short stacking energy: -171.122
Base-Backbone interact. energy: -0.001
local terms energy: -158.874639
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -27.570
tors. eta vs tors. theta energy: -47.274
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: 210
Temperature: 1.000000
Total energy: -575.790718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.790718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.998642 (E_RNA)
where:
Base-Base interactions energy: -424.010
where: short stacking energy: -164.853
Base-Backbone interact. energy: -0.229
local terms energy: -152.095214
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -47.238
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -562.193926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.193926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.813096 (E_RNA)
where:
Base-Base interactions energy: -409.709
where: short stacking energy: -157.368
Base-Backbone interact. energy: -0.000
local terms energy: -153.104040
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -48.448
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: 5, replica: 4
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -568.021212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.021212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.503145 (E_RNA)
where:
Base-Base interactions energy: -408.036
where: short stacking energy: -156.831
Base-Backbone interact. energy: 1.301
local terms energy: -161.768519
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -32.773
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -47.720
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: 10
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -547.830276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.830276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.099712 (E_RNA)
where:
Base-Base interactions energy: -409.187
where: short stacking energy: -164.632
Base-Backbone interact. energy: -0.044
local terms energy: -140.878386
where:
bonds (distance) C4'-P energy: -23.724
bonds (distance) P-C4' energy: -19.120
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -44.312
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -530.311160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.311160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.088178 (E_RNA)
where:
Base-Base interactions energy: -387.865
where: short stacking energy: -157.476
Base-Backbone interact. energy: -0.002
local terms energy: -143.463425
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -471.907151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.907151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.783863 (E_RNA)
where:
Base-Base interactions energy: -356.749
where: short stacking energy: -131.480
Base-Backbone interact. energy: -0.581
local terms energy: -117.454646
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -22.471
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -30.982
Dist. restrs. and SS energy: 2.877 (S_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: -525.883899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.883899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.527485 (E_RNA)
where:
Base-Base interactions energy: -395.829
where: short stacking energy: -152.702
Base-Backbone interact. energy: -0.036
local terms energy: -130.662675
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -21.033
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -16.869
tors. eta vs tors. theta energy: -43.853
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: 10, replica: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -456.861763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.861763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.335044 (E_RNA)
where:
Base-Base interactions energy: -331.564
where: short stacking energy: -119.309
Base-Backbone interact. energy: 0.819
local terms energy: -127.590027
where:
bonds (distance) C4'-P energy: -24.972
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -21.800
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -34.396
Dist. restrs. and SS energy: 1.473 (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: 7
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -588.707633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.707633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.819482 (E_RNA)
where:
Base-Base interactions energy: -426.772
where: short stacking energy: -171.033
Base-Backbone interact. energy: -0.296
local terms energy: -162.929391
where:
bonds (distance) C4'-P energy: -26.305
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -31.948
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -50.046
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -568.703715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.703715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.165892 (E_RNA)
where:
Base-Base interactions energy: -419.157
where: short stacking energy: -162.071
Base-Backbone interact. energy: -0.023
local terms energy: -149.985739
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -30.840
flat angles P-C4'-P energy: -18.898
tors. eta vs tors. theta energy: -45.817
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: 3, replica: 1
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -573.971838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.971838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.208868 (E_RNA)
where:
Base-Base interactions energy: -423.844
where: short stacking energy: -167.424
Base-Backbone interact. energy: -0.000
local terms energy: -151.142580
where:
bonds (distance) C4'-P energy: -21.964
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -48.407
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -571.090369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.090369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.363759 (E_RNA)
where:
Base-Base interactions energy: -416.156
where: short stacking energy: -164.779
Base-Backbone interact. energy: -0.162
local terms energy: -156.156528
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -21.494
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -26.778
tors. eta vs tors. theta energy: -49.512
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -557.351210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.351210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.750695 (E_RNA)
where:
Base-Base interactions energy: -412.866
where: short stacking energy: -162.303
Base-Backbone interact. energy: -0.001
local terms energy: -144.883511
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -23.882
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -46.572
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: 10
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -544.789956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.789956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.335028 (E_RNA)
where:
Base-Base interactions energy: -403.922
where: short stacking energy: -162.172
Base-Backbone interact. energy: -0.158
local terms energy: -141.409338
where:
bonds (distance) C4'-P energy: -20.602
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -45.020
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -552.463305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.463305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.874269 (E_RNA)
where:
Base-Base interactions energy: -410.195
where: short stacking energy: -164.903
Base-Backbone interact. energy: -0.010
local terms energy: -142.669118
where:
bonds (distance) C4'-P energy: -25.255
bonds (distance) P-C4' energy: -22.619
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -47.960
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: 8, replica: 2
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -523.042979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.042979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.290279 (E_RNA)
where:
Base-Base interactions energy: -381.653
where: short stacking energy: -148.063
Base-Backbone interact. energy: 0.021
local terms energy: -142.657896
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -28.857
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -16.235
tors. eta vs tors. theta energy: -41.656
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -483.118731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.118731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.576183 (E_RNA)
where:
Base-Base interactions energy: -368.066
where: short stacking energy: -137.289
Base-Backbone interact. energy: 2.143
local terms energy: -117.652353
where:
bonds (distance) C4'-P energy: -18.448
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -23.171
flat angles P-C4'-P energy: -7.853
tors. eta vs tors. theta energy: -36.918
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: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -468.220749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.220749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.240894 (E_RNA)
where:
Base-Base interactions energy: -359.821
where: short stacking energy: -132.653
Base-Backbone interact. energy: 0.151
local terms energy: -109.570725
where:
bonds (distance) C4'-P energy: -15.024
bonds (distance) P-C4' energy: -21.313
flat angles C4'-P-C4' energy: -18.258
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -34.542
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -584.924356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.924356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.095233 (E_RNA)
where:
Base-Base interactions energy: -422.200
where: short stacking energy: -167.128
Base-Backbone interact. energy: -0.114
local terms energy: -162.833639
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -48.822
Dist. restrs. and SS energy: 0.171 (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: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -572.669211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.989829 (E_RNA)
where:
Base-Base interactions energy: -421.394
where: short stacking energy: -165.861
Base-Backbone interact. energy: -0.037
local terms energy: -152.920357
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -33.507
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -43.497
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -589.236304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.236304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.329390 (E_RNA)
where:
Base-Base interactions energy: -423.499
where: short stacking energy: -169.964
Base-Backbone interact. energy: -0.377
local terms energy: -166.412202
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -31.732
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -47.879
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -560.272949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.272949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.641090 (E_RNA)
where:
Base-Base interactions energy: -408.286
where: short stacking energy: -161.845
Base-Backbone interact. energy: -0.001
local terms energy: -152.354860
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -46.644
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: 8
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -567.183450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.183450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.321443 (E_RNA)
where:
Base-Base interactions energy: -406.048
where: short stacking energy: -160.425
Base-Backbone interact. energy: -0.139
local terms energy: -161.134021
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -50.322
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: 6, replica: 10
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -544.241444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.241444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.709981 (E_RNA)
where:
Base-Base interactions energy: -390.842
where: short stacking energy: -151.148
Base-Backbone interact. energy: -0.626
local terms energy: -153.241332
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -45.441
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: 7, replica: 3
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -548.181049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.181049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.236844 (E_RNA)
where:
Base-Base interactions energy: -403.016
where: short stacking energy: -159.555
Base-Backbone interact. energy: -0.078
local terms energy: -145.142641
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -29.966
flat angles C4'-P-C4' energy: -25.343
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -544.519149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.519149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.644640 (E_RNA)
where:
Base-Base interactions energy: -396.800
where: short stacking energy: -148.769
Base-Backbone interact. energy: -0.032
local terms energy: -147.813085
where:
bonds (distance) C4'-P energy: -20.222
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -44.770
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: 9, replica: 9
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -474.774069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.774069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.418747 (E_RNA)
where:
Base-Base interactions energy: -347.868
where: short stacking energy: -127.221
Base-Backbone interact. energy: 0.639
local terms energy: -131.189834
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -26.085
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -36.715
Dist. restrs. and SS energy: 3.645 (S_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: 212
Temperature: 1.350000
Total energy: -438.019197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.019197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.661639 (E_RNA)
where:
Base-Base interactions energy: -332.454
where: short stacking energy: -116.232
Base-Backbone interact. energy: -0.487
local terms energy: -105.720655
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -22.183
flat angles P-C4'-P energy: -18.937
tors. eta vs tors. theta energy: -28.203
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: 1, replica: 6
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -582.485218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.485218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.659694 (E_RNA)
where:
Base-Base interactions energy: -426.382
where: short stacking energy: -170.843
Base-Backbone interact. energy: -0.450
local terms energy: -156.513630
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -34.404
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -46.797
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -578.721016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.721016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.861662 (E_RNA)
where:
Base-Base interactions energy: -427.864
where: short stacking energy: -166.289
Base-Backbone interact. energy: -0.048
local terms energy: -153.400627
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -29.227
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -571.202259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.202259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.361219 (E_RNA)
where:
Base-Base interactions energy: -412.594
where: short stacking energy: -160.421
Base-Backbone interact. energy: -0.123
local terms energy: -158.643969
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -45.625
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: 8
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -562.698867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.698867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.946760 (E_RNA)
where:
Base-Base interactions energy: -410.259
where: short stacking energy: -163.754
Base-Backbone interact. energy: -0.004
local terms energy: -152.684189
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -22.438
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -46.213
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: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -561.528782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.323971 (E_RNA)
where:
Base-Base interactions energy: -419.916
where: short stacking energy: -165.237
Base-Backbone interact. energy: -0.008
local terms energy: -142.400038
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -24.466
flat angles P-C4'-P energy: -15.950
tors. eta vs tors. theta energy: -48.041
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: 6, replica: 10
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -538.423796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.423796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.569790 (E_RNA)
where:
Base-Base interactions energy: -401.999
where: short stacking energy: -157.242
Base-Backbone interact. energy: -0.150
local terms energy: -136.744336
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -22.162
flat angles C4'-P-C4' energy: -29.806
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -44.928
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -533.685968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.685968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.049314 (E_RNA)
where:
Base-Base interactions energy: -389.417
where: short stacking energy: -148.130
Base-Backbone interact. energy: -0.047
local terms energy: -144.585188
where:
bonds (distance) C4'-P energy: -17.790
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -23.996
tors. eta vs tors. theta energy: -41.532
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: 9
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -484.905709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.905709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.256094 (E_RNA)
where:
Base-Base interactions energy: -362.906
where: short stacking energy: -132.639
Base-Backbone interact. energy: 2.052
local terms energy: -124.401754
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -20.336
flat angles C4'-P-C4' energy: -27.805
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -34.716
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: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -535.482419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.482419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.171503 (E_RNA)
where:
Base-Base interactions energy: -392.669
where: short stacking energy: -155.111
Base-Backbone interact. energy: -0.002
local terms energy: -143.500136
where:
bonds (distance) C4'-P energy: -28.456
bonds (distance) P-C4' energy: -21.028
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -18.051
tors. eta vs tors. theta energy: -47.518
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: 10, replica: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -456.136643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.136643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.404322 (E_RNA)
where:
Base-Base interactions energy: -324.733
where: short stacking energy: -120.252
Base-Backbone interact. energy: -0.713
local terms energy: -132.958509
where:
bonds (distance) C4'-P energy: -30.761
bonds (distance) P-C4' energy: -22.308
flat angles C4'-P-C4' energy: -27.712
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -31.520
Dist. restrs. and SS energy: 2.268 (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: 4
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -595.313319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.313319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.383049 (E_RNA)
where:
Base-Base interactions energy: -428.653
where: short stacking energy: -175.019
Base-Backbone interact. energy: -0.127
local terms energy: -166.603387
where:
bonds (distance) C4'-P energy: -30.560
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -48.936
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: 6
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -567.942496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.942496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.196421 (E_RNA)
where:
Base-Base interactions energy: -413.559
where: short stacking energy: -163.818
Base-Backbone interact. energy: -0.508
local terms energy: -154.130228
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -22.261
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -48.126
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: 214
Temperature: 1.000000
Total energy: -572.946019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.946019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.145467 (E_RNA)
where:
Base-Base interactions energy: -415.931
where: short stacking energy: -165.856
Base-Backbone interact. energy: -0.001
local terms energy: -157.213998
where:
bonds (distance) C4'-P energy: -29.120
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -20.864
tors. eta vs tors. theta energy: -48.467
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: 4, replica: 7
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -566.398049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.398049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.426953 (E_RNA)
where:
Base-Base interactions energy: -412.594
where: short stacking energy: -163.938
Base-Backbone interact. energy: -0.003
local terms energy: -153.830735
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -21.658
flat angles C4'-P-C4' energy: -35.381
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -49.211
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: 1
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -566.017696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.017696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.154958 (E_RNA)
where:
Base-Base interactions energy: -409.888
where: short stacking energy: -159.609
Base-Backbone interact. energy: -0.002
local terms energy: -156.265130
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -25.841
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -47.879
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: 6, replica: 10
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -540.687313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.687313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.752760 (E_RNA)
where:
Base-Base interactions energy: -399.488
where: short stacking energy: -160.880
Base-Backbone interact. energy: -0.349
local terms energy: -140.915367
where:
bonds (distance) C4'-P energy: -22.474
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -45.696
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: 7, replica: 3
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -539.498306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.498306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.543642 (E_RNA)
where:
Base-Base interactions energy: -403.456
where: short stacking energy: -153.834
Base-Backbone interact. energy: -0.186
local terms energy: -137.443097
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -20.065
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -42.136
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -476.455952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.909800 (E_RNA)
where:
Base-Base interactions energy: -362.784
where: short stacking energy: -131.995
Base-Backbone interact. energy: 4.262
local terms energy: -123.386970
where:
bonds (distance) C4'-P energy: -13.435
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -19.509
tors. eta vs tors. theta energy: -35.426
Dist. restrs. and SS energy: 5.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -540.889247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.889247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.321487 (E_RNA)
where:
Base-Base interactions energy: -393.477
where: short stacking energy: -150.660
Base-Backbone interact. energy: -0.004
local terms energy: -147.841151
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -27.524
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -45.010
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: 5
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -473.664075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.664075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.250057 (E_RNA)
where:
Base-Base interactions energy: -362.860
where: short stacking energy: -134.370
Base-Backbone interact. energy: 0.022
local terms energy: -111.411713
where:
bonds (distance) C4'-P energy: -20.426
bonds (distance) P-C4' energy: -19.679
flat angles C4'-P-C4' energy: -21.119
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -30.657
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: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -584.413336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.413336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.582975 (E_RNA)
where:
Base-Base interactions energy: -421.613
where: short stacking energy: -168.686
Base-Backbone interact. energy: -0.001
local terms energy: -162.969386
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -46.516
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: 2, replica: 6
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -584.156860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.156860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.307919 (E_RNA)
where:
Base-Base interactions energy: -427.665
where: short stacking energy: -172.147
Base-Backbone interact. energy: -0.202
local terms energy: -156.440677
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -25.739
flat angles C4'-P-C4' energy: -35.224
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -50.923
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -577.140545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.140545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.369612 (E_RNA)
where:
Base-Base interactions energy: -416.033
where: short stacking energy: -163.992
Base-Backbone interact. energy: -0.052
local terms energy: -161.284681
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -46.150
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: 1
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -576.678308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.678308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.935103 (E_RNA)
where:
Base-Base interactions energy: -416.764
where: short stacking energy: -166.524
Base-Backbone interact. energy: -0.156
local terms energy: -161.224394
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -47.112
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -551.762073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.762073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.847511 (E_RNA)
where:
Base-Base interactions energy: -402.057
where: short stacking energy: -154.256
Base-Backbone interact. energy: -0.131
local terms energy: -150.543883
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -33.338
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -45.241
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -550.323630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.543327 (E_RNA)
where:
Base-Base interactions energy: -406.894
where: short stacking energy: -153.267
Base-Backbone interact. energy: -0.004
local terms energy: -143.645391
where:
bonds (distance) C4'-P energy: -21.901
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -48.512
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: 10
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -520.857789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.857789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.171393 (E_RNA)
where:
Base-Base interactions energy: -387.286
where: short stacking energy: -146.415
Base-Backbone interact. energy: -0.188
local terms energy: -134.828736
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -26.584
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -14.871
tors. eta vs tors. theta energy: -43.994
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -518.043605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.043605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.400027 (E_RNA)
where:
Base-Base interactions energy: -375.723
where: short stacking energy: -143.513
Base-Backbone interact. energy: -0.004
local terms energy: -142.673784
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -29.301
flat angles P-C4'-P energy: -20.093
tors. eta vs tors. theta energy: -40.422
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: 9
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -481.850427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.850427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.125660 (E_RNA)
where:
Base-Base interactions energy: -351.003
where: short stacking energy: -133.353
Base-Backbone interact. energy: 0.851
local terms energy: -132.973642
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -24.757
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -37.776
Dist. restrs. and SS energy: 1.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -466.973211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.973211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.887285 (E_RNA)
where:
Base-Base interactions energy: -356.236
where: short stacking energy: -132.185
Base-Backbone interact. energy: 6.805
local terms energy: -118.455667
where:
bonds (distance) C4'-P energy: -18.793
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -26.934
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: 216
Temperature: 0.900000
Total energy: -592.562359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.562359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.798870 (E_RNA)
where:
Base-Base interactions energy: -427.206
where: short stacking energy: -168.143
Base-Backbone interact. energy: -0.001
local terms energy: -165.591403
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -29.372
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -26.060
tors. eta vs tors. theta energy: -49.239
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: 6
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -581.161128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.407861 (E_RNA)
where:
Base-Base interactions energy: -412.745
where: short stacking energy: -163.816
Base-Backbone interact. energy: -0.071
local terms energy: -168.927476
where:
bonds (distance) C4'-P energy: -27.633
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -51.839
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -568.609491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.609491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.941834 (E_RNA)
where:
Base-Base interactions energy: -408.913
where: short stacking energy: -160.379
Base-Backbone interact. energy: -0.017
local terms energy: -160.379368
where:
bonds (distance) C4'-P energy: -31.520
bonds (distance) P-C4' energy: -28.285
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 0.332 (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: 8
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -565.463691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.463691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.024895 (E_RNA)
where:
Base-Base interactions energy: -416.778
where: short stacking energy: -160.103
Base-Backbone interact. energy: -0.013
local terms energy: -149.234045
where:
bonds (distance) C4'-P energy: -24.248
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -47.724
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: 5, replica: 3
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -564.398231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.398231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.142255 (E_RNA)
where:
Base-Base interactions energy: -405.285
where: short stacking energy: -159.745
Base-Backbone interact. energy: -0.091
local terms energy: -159.765577
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -53.158
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: 7
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -546.556340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.556340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.664962 (E_RNA)
where:
Base-Base interactions energy: -389.588
where: short stacking energy: -149.884
Base-Backbone interact. energy: -0.457
local terms energy: -156.620084
where:
bonds (distance) C4'-P energy: -25.122
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -544.136534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.136534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.413011 (E_RNA)
where:
Base-Base interactions energy: -398.004
where: short stacking energy: -153.072
Base-Backbone interact. energy: -0.220
local terms energy: -146.189352
where:
bonds (distance) C4'-P energy: -28.488
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -19.650
tors. eta vs tors. theta energy: -44.579
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: 8, replica: 2
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -531.642363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.642363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.058901 (E_RNA)
where:
Base-Base interactions energy: -391.455
where: short stacking energy: -142.969
Base-Backbone interact. energy: -0.015
local terms energy: -140.589304
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -27.225
flat angles C4'-P-C4' energy: -25.602
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -42.346
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -461.662183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.662183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.992085 (E_RNA)
where:
Base-Base interactions energy: -351.834
where: short stacking energy: -127.607
Base-Backbone interact. energy: 1.562
local terms energy: -113.719982
where:
bonds (distance) C4'-P energy: -12.506
bonds (distance) P-C4' energy: -17.750
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -32.407
Dist. restrs. and SS energy: 2.330 (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: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -440.448484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.448484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.969774 (E_RNA)
where:
Base-Base interactions energy: -345.367
where: short stacking energy: -125.487
Base-Backbone interact. energy: 8.448
local terms energy: -104.051044
where:
bonds (distance) C4'-P energy: -21.137
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -20.053
flat angles P-C4'-P energy: -5.246
tors. eta vs tors. theta energy: -31.440
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: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -587.841277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.841277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.187387 (E_RNA)
where:
Base-Base interactions energy: -424.722
where: short stacking energy: -172.205
Base-Backbone interact. energy: -0.000
local terms energy: -164.000444
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -50.256
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -588.394976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.394976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.529556 (E_RNA)
where:
Base-Base interactions energy: -429.521
where: short stacking energy: -168.857
Base-Backbone interact. energy: -0.257
local terms energy: -160.378701
where:
bonds (distance) C4'-P energy: -27.951
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -49.721
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -569.265780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.265780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.355460 (E_RNA)
where:
Base-Base interactions energy: -407.602
where: short stacking energy: -152.808
Base-Backbone interact. energy: -0.000
local terms energy: -161.967877
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -44.563
Dist. restrs. and SS energy: 0.090 (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: 3
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -570.535891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.535891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.991355 (E_RNA)
where:
Base-Base interactions energy: -415.597
where: short stacking energy: -162.351
Base-Backbone interact. energy: -0.002
local terms energy: -155.392670
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -48.854
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: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -551.236937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.236937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.787048 (E_RNA)
where:
Base-Base interactions energy: -397.446
where: short stacking energy: -154.187
Base-Backbone interact. energy: -0.015
local terms energy: -154.326338
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -23.114
flat angles C4'-P-C4' energy: -34.667
flat angles P-C4'-P energy: -26.121
tors. eta vs tors. theta energy: -45.918
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: 6, replica: 10
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -525.866344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.866344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.488265 (E_RNA)
where:
Base-Base interactions energy: -387.845
where: short stacking energy: -150.905
Base-Backbone interact. energy: -0.601
local terms energy: -138.041526
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -22.640
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -42.708
Dist. restrs. and SS energy: 0.622 (S_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: 217
Temperature: 1.200000
Total energy: -553.706776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.706776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.260566 (E_RNA)
where:
Base-Base interactions energy: -402.170
where: short stacking energy: -159.170
Base-Backbone interact. energy: -0.159
local terms energy: -151.931840
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -21.849
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -49.031
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: 217
Temperature: 1.250000
Total energy: -527.812984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.812984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.464335 (E_RNA)
where:
Base-Base interactions energy: -388.291
where: short stacking energy: -140.726
Base-Backbone interact. energy: -0.160
local terms energy: -140.013292
where:
bonds (distance) C4'-P energy: -20.477
bonds (distance) P-C4' energy: -23.225
flat angles C4'-P-C4' energy: -33.287
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -45.071
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: 9, replica: 9
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -470.240724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.240724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.484673 (E_RNA)
where:
Base-Base interactions energy: -353.847
where: short stacking energy: -135.961
Base-Backbone interact. energy: -1.329
local terms energy: -120.308902
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -25.703
flat angles P-C4'-P energy: -17.127
tors. eta vs tors. theta energy: -35.481
Dist. restrs. and SS energy: 5.244 (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: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -467.027478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.107798 (E_RNA)
where:
Base-Base interactions energy: -346.196
where: short stacking energy: -125.731
Base-Backbone interact. energy: 0.055
local terms energy: -121.966642
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -18.373
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -16.356
tors. eta vs tors. theta energy: -31.215
Dist. restrs. and SS energy: 1.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -582.479588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.479588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.838384 (E_RNA)
where:
Base-Base interactions energy: -419.501
where: short stacking energy: -165.804
Base-Backbone interact. energy: -0.006
local terms energy: -164.250105
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -570.344747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.344747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.694286 (E_RNA)
where:
Base-Base interactions energy: -408.543
where: short stacking energy: -157.477
Base-Backbone interact. energy: -0.002
local terms energy: -162.148895
where:
bonds (distance) C4'-P energy: -27.278
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -46.946
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: 3, replica: 1
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -579.937063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.109769 (E_RNA)
where:
Base-Base interactions energy: -417.898
where: short stacking energy: -157.915
Base-Backbone interact. energy: -0.122
local terms energy: -163.497905
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -29.577
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -560.437772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.437772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.612858 (E_RNA)
where:
Base-Base interactions energy: -402.384
where: short stacking energy: -159.329
Base-Backbone interact. energy: -0.628
local terms energy: -158.600840
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -49.141
Dist. restrs. and SS energy: 1.175 (S_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: 218
Temperature: 1.100000
Total energy: -559.106749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.106749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.318668 (E_RNA)
where:
Base-Base interactions energy: -408.395
where: short stacking energy: -158.142
Base-Backbone interact. energy: -0.002
local terms energy: -150.921402
where:
bonds (distance) C4'-P energy: -24.287
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -46.368
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: 6, replica: 10
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -527.638018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.638018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.231185 (E_RNA)
where:
Base-Base interactions energy: -373.796
where: short stacking energy: -138.386
Base-Backbone interact. energy: -0.148
local terms energy: -155.120971
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -29.721
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -44.717
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -537.231167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.231167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.358400 (E_RNA)
where:
Base-Base interactions energy: -396.618
where: short stacking energy: -149.016
Base-Backbone interact. energy: -0.101
local terms energy: -141.150860
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -42.982
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -542.238886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.238886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.826652 (E_RNA)
where:
Base-Base interactions energy: -404.448
where: short stacking energy: -156.121
Base-Backbone interact. energy: -0.207
local terms energy: -138.171190
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -11.659
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -20.325
tors. eta vs tors. theta energy: -45.300
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: 5
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -455.772390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.772390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.677866 (E_RNA)
where:
Base-Base interactions energy: -340.718
where: short stacking energy: -120.412
Base-Backbone interact. energy: 5.450
local terms energy: -121.410033
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -21.801
flat angles C4'-P-C4' energy: -25.196
flat angles P-C4'-P energy: -15.745
tors. eta vs tors. theta energy: -38.060
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: 218
Temperature: 1.350000
Total energy: -486.971348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.971348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.674096 (E_RNA)
where:
Base-Base interactions energy: -368.749
where: short stacking energy: -133.076
Base-Backbone interact. energy: -0.750
local terms energy: -118.175458
where:
bonds (distance) C4'-P energy: -12.523
bonds (distance) P-C4' energy: -23.990
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -16.312
tors. eta vs tors. theta energy: -37.779
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: 219
Temperature: 0.900000
Total energy: -588.722050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.722050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.874870 (E_RNA)
where:
Base-Base interactions energy: -426.837
where: short stacking energy: -171.967
Base-Backbone interact. energy: -0.281
local terms energy: -162.120321
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -51.667
Dist. restrs. and SS energy: 0.153 (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: 1
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -583.497940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.497940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.677624 (E_RNA)
where:
Base-Base interactions energy: -414.645
where: short stacking energy: -156.821
Base-Backbone interact. energy: -0.004
local terms energy: -169.232776
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -50.431
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -570.498855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.498855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.515004 (E_RNA)
where:
Base-Base interactions energy: -412.057
where: short stacking energy: -158.966
Base-Backbone interact. energy: -0.006
local terms energy: -158.452086
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -30.655
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -45.445
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -545.740476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.740476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.944530 (E_RNA)
where:
Base-Base interactions energy: -398.014
where: short stacking energy: -151.124
Base-Backbone interact. energy: -0.057
local terms energy: -150.005109
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -32.314
flat angles C4'-P-C4' energy: -27.994
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -563.981741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.981741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.135417 (E_RNA)
where:
Base-Base interactions energy: -405.311
where: short stacking energy: -159.294
Base-Backbone interact. energy: -0.005
local terms energy: -158.819643
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -49.657
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: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -545.580212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.132891 (E_RNA)
where:
Base-Base interactions energy: -401.631
where: short stacking energy: -154.840
Base-Backbone interact. energy: -0.016
local terms energy: -144.728736
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -42.381
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -529.272331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.272331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.834970 (E_RNA)
where:
Base-Base interactions energy: -384.347
where: short stacking energy: -149.400
Base-Backbone interact. energy: -0.009
local terms energy: -145.972572
where:
bonds (distance) C4'-P energy: -31.595
bonds (distance) P-C4' energy: -24.824
flat angles C4'-P-C4' energy: -23.743
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -41.540
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -528.742402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.742402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.162141 (E_RNA)
where:
Base-Base interactions energy: -395.267
where: short stacking energy: -154.004
Base-Backbone interact. energy: -0.004
local terms energy: -133.891560
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -17.298
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -45.750
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: 9, replica: 5
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -492.335766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.335766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.881692 (E_RNA)
where:
Base-Base interactions energy: -357.706
where: short stacking energy: -133.646
Base-Backbone interact. energy: -0.134
local terms energy: -135.041263
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -23.794
flat angles C4'-P-C4' energy: -29.991
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -33.962
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: 219
Temperature: 1.350000
Total energy: -478.862999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.862999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.772259 (E_RNA)
where:
Base-Base interactions energy: -353.063
where: short stacking energy: -134.811
Base-Backbone interact. energy: 1.641
local terms energy: -128.350326
where:
bonds (distance) C4'-P energy: -25.949
bonds (distance) P-C4' energy: -14.974
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -35.869
Dist. restrs. and SS energy: 0.909 (S_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: 220
Temperature: 0.900000
Total energy: -580.205416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.205416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.427370 (E_RNA)
where:
Base-Base interactions energy: -423.740
where: short stacking energy: -169.562
Base-Backbone interact. energy: -0.112
local terms energy: -157.951686
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -573.127586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.127586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.257050 (E_RNA)
where:
Base-Base interactions energy: -416.837
where: short stacking energy: -158.869
Base-Backbone interact. energy: -0.005
local terms energy: -156.414900
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -31.137
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -44.494
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: 3, replica: 4
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -573.943314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.943314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.194569 (E_RNA)
where:
Base-Base interactions energy: -414.418
where: short stacking energy: -160.048
Base-Backbone interact. energy: -0.009
local terms energy: -159.767701
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -48.924
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: 8
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -557.609983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.609983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.792913 (E_RNA)
where:
Base-Base interactions energy: -404.396
where: short stacking energy: -158.906
Base-Backbone interact. energy: -0.029
local terms energy: -153.368672
where:
bonds (distance) C4'-P energy: -23.025
bonds (distance) P-C4' energy: -28.789
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -44.845
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: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -558.786701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.786701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.941909 (E_RNA)
where:
Base-Base interactions energy: -404.579
where: short stacking energy: -162.588
Base-Backbone interact. energy: -0.004
local terms energy: -154.359534
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -44.894
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: 220
Temperature: 1.150000
Total energy: -549.752457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.752457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.970389 (E_RNA)
where:
Base-Base interactions energy: -395.006
where: short stacking energy: -155.436
Base-Backbone interact. energy: -0.298
local terms energy: -154.666055
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -25.012
flat angles C4'-P-C4' energy: -26.159
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -46.990
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -552.976575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.976575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.666601 (E_RNA)
where:
Base-Base interactions energy: -404.037
where: short stacking energy: -158.784
Base-Backbone interact. energy: -0.007
local terms energy: -149.623476
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -46.861
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: 8, replica: 10
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -528.824095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.824095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.160822 (E_RNA)
where:
Base-Base interactions energy: -389.802
where: short stacking energy: -149.635
Base-Backbone interact. energy: -0.383
local terms energy: -142.391425
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -26.953
flat angles P-C4'-P energy: -16.052
tors. eta vs tors. theta energy: -44.713
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -472.945725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.945725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.323036 (E_RNA)
where:
Base-Base interactions energy: -355.681
where: short stacking energy: -123.720
Base-Backbone interact. energy: 5.860
local terms energy: -123.501569
where:
bonds (distance) C4'-P energy: -17.317
bonds (distance) P-C4' energy: -19.423
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -33.185
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: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -514.517686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.517686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.747075 (E_RNA)
where:
Base-Base interactions energy: -373.209
where: short stacking energy: -145.371
Base-Backbone interact. energy: 1.230
local terms energy: -143.768026
where:
bonds (distance) C4'-P energy: -28.242
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -39.326
Dist. restrs. and SS energy: 1.229 (S_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: 221
Temperature: 0.900000
Total energy: -596.493531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.493531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.615865 (E_RNA)
where:
Base-Base interactions energy: -431.947
where: short stacking energy: -173.495
Base-Backbone interact. energy: -0.281
local terms energy: -164.387305
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -32.466
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -578.309353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.309353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.331652 (E_RNA)
where:
Base-Base interactions energy: -412.723
where: short stacking energy: -167.979
Base-Backbone interact. energy: -0.319
local terms energy: -166.391470
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -52.119
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -569.890383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.106866 (E_RNA)
where:
Base-Base interactions energy: -413.506
where: short stacking energy: -165.078
Base-Backbone interact. energy: -0.002
local terms energy: -156.598101
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -568.667596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.912011 (E_RNA)
where:
Base-Base interactions energy: -423.149
where: short stacking energy: -169.180
Base-Backbone interact. energy: -0.019
local terms energy: -146.744171
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -32.488
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -49.536
Dist. restrs. and SS energy: 1.244 (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: 8
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -561.568602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.568602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.099180 (E_RNA)
where:
Base-Base interactions energy: -405.827
where: short stacking energy: -160.079
Base-Backbone interact. energy: -0.048
local terms energy: -157.140943
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -45.836
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -568.161191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.161191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.641398 (E_RNA)
where:
Base-Base interactions energy: -416.148
where: short stacking energy: -165.039
Base-Backbone interact. energy: -0.170
local terms energy: -152.731191
where:
bonds (distance) C4'-P energy: -28.036
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -553.119979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.119979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.193265 (E_RNA)
where:
Base-Base interactions energy: -397.155
where: short stacking energy: -159.720
Base-Backbone interact. energy: -0.167
local terms energy: -155.871568
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -47.594
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -530.139444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.139444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.853090 (E_RNA)
where:
Base-Base interactions energy: -388.392
where: short stacking energy: -148.713
Base-Backbone interact. energy: -0.007
local terms energy: -143.311014
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -21.697
flat angles C4'-P-C4' energy: -24.950
flat angles P-C4'-P energy: -25.006
tors. eta vs tors. theta energy: -45.961
Dist. restrs. and SS energy: 0.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -449.190426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.190426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.638881 (E_RNA)
where:
Base-Base interactions energy: -330.327
where: short stacking energy: -123.443
Base-Backbone interact. energy: -1.968
local terms energy: -121.343172
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -26.612
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -27.490
Dist. restrs. and SS energy: 4.448 (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: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -475.281685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.281685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.877062 (E_RNA)
where:
Base-Base interactions energy: -342.654
where: short stacking energy: -125.209
Base-Backbone interact. energy: -0.628
local terms energy: -135.594139
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -22.515
flat angles P-C4'-P energy: -20.073
tors. eta vs tors. theta energy: -37.528
Dist. restrs. and SS energy: 3.595 (S_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: 222
Temperature: 0.900000
Total energy: -591.314850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.314850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.845639 (E_RNA)
where:
Base-Base interactions energy: -428.863
where: short stacking energy: -169.668
Base-Backbone interact. energy: -0.125
local terms energy: -163.389399
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -52.549
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -572.295281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.295281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.295281 (E_RNA)
where:
Base-Base interactions energy: -423.021
where: short stacking energy: -169.163
Base-Backbone interact. energy: -0.002
local terms energy: -150.105921
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -46.908
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -575.760282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.760282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.893709 (E_RNA)
where:
Base-Base interactions energy: -418.768
where: short stacking energy: -166.876
Base-Backbone interact. energy: -0.002
local terms energy: -157.123890
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -50.127
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: 6
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -558.445738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.445738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.617729 (E_RNA)
where:
Base-Base interactions energy: -404.884
where: short stacking energy: -154.438
Base-Backbone interact. energy: -0.073
local terms energy: -153.660435
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -27.140
tors. eta vs tors. theta energy: -46.518
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -554.138728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.138728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.502000 (E_RNA)
where:
Base-Base interactions energy: -402.432
where: short stacking energy: -151.124
Base-Backbone interact. energy: -0.239
local terms energy: -151.831084
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -43.708
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: 6, replica: 8
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -556.999131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.999131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.420609 (E_RNA)
where:
Base-Base interactions energy: -405.711
where: short stacking energy: -153.969
Base-Backbone interact. energy: -0.607
local terms energy: -151.103004
where:
bonds (distance) C4'-P energy: -19.585
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -48.756
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: 7, replica: 10
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -528.448428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.448428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.382192 (E_RNA)
where:
Base-Base interactions energy: -397.078
where: short stacking energy: -150.543
Base-Backbone interact. energy: -0.054
local terms energy: -132.630789
where:
bonds (distance) C4'-P energy: -14.189
bonds (distance) P-C4' energy: -29.943
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -42.640
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -531.962890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.962890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.236432 (E_RNA)
where:
Base-Base interactions energy: -387.308
where: short stacking energy: -152.018
Base-Backbone interact. energy: -0.435
local terms energy: -144.783599
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -44.916
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -466.031968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.031968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.508298 (E_RNA)
where:
Base-Base interactions energy: -343.807
where: short stacking energy: -125.751
Base-Backbone interact. energy: 0.451
local terms energy: -123.152187
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -20.998
flat angles C4'-P-C4' energy: -23.248
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -33.837
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: 10, replica: 5
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -449.733637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.733637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.180941 (E_RNA)
where:
Base-Base interactions energy: -335.467
where: short stacking energy: -117.029
Base-Backbone interact. energy: -0.821
local terms energy: -113.892981
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -23.579
flat angles P-C4'-P energy: -18.190
tors. eta vs tors. theta energy: -30.069
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: 1, replica: 4
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -590.136717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.136717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.255852 (E_RNA)
where:
Base-Base interactions energy: -430.090
where: short stacking energy: -171.796
Base-Backbone interact. energy: -0.003
local terms energy: -160.163067
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -35.720
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -50.179
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: 2
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -575.307316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.307316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.764269 (E_RNA)
where:
Base-Base interactions energy: -415.801
where: short stacking energy: -163.653
Base-Backbone interact. energy: -0.003
local terms energy: -159.960570
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -48.416
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: 3, replica: 1
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -574.338303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.338303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.934735 (E_RNA)
where:
Base-Base interactions energy: -419.414
where: short stacking energy: -163.969
Base-Backbone interact. energy: -0.034
local terms energy: -155.487186
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -28.833
flat angles P-C4'-P energy: -26.582
tors. eta vs tors. theta energy: -49.698
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: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -554.937489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.937489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.357451 (E_RNA)
where:
Base-Base interactions energy: -405.010
where: short stacking energy: -156.249
Base-Backbone interact. energy: -0.048
local terms energy: -151.330494
where:
bonds (distance) C4'-P energy: -28.559
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -20.224
tors. eta vs tors. theta energy: -48.822
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -555.576928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.576928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.707793 (E_RNA)
where:
Base-Base interactions energy: -410.912
where: short stacking energy: -162.388
Base-Backbone interact. energy: -0.001
local terms energy: -146.439843
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -20.799
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -48.183
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -552.331750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.331750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.683617 (E_RNA)
where:
Base-Base interactions energy: -409.320
where: short stacking energy: -160.508
Base-Backbone interact. energy: -0.001
local terms energy: -143.362842
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -23.330
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -47.045
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: 10
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -527.474828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.474828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.057943 (E_RNA)
where:
Base-Base interactions energy: -387.108
where: short stacking energy: -140.493
Base-Backbone interact. energy: -0.013
local terms energy: -141.459400
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -26.927
flat angles P-C4'-P energy: -20.162
tors. eta vs tors. theta energy: -43.576
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -528.143842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.143842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.895877 (E_RNA)
where:
Base-Base interactions energy: -400.467
where: short stacking energy: -155.456
Base-Backbone interact. energy: -0.007
local terms energy: -128.422051
where:
bonds (distance) C4'-P energy: -20.434
bonds (distance) P-C4' energy: -15.681
flat angles C4'-P-C4' energy: -26.957
flat angles P-C4'-P energy: -17.680
tors. eta vs tors. theta energy: -47.670
Dist. restrs. and SS energy: 0.752 (S_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: 223
Temperature: 1.300000
Total energy: -472.349366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.349366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.100109 (E_RNA)
where:
Base-Base interactions energy: -354.967
where: short stacking energy: -130.695
Base-Backbone interact. energy: 1.908
local terms energy: -125.040585
where:
bonds (distance) C4'-P energy: -20.303
bonds (distance) P-C4' energy: -25.039
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -37.526
Dist. restrs. and SS energy: 5.751 (S_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: 223
Temperature: 1.350000
Total energy: -468.526257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.526257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.547556 (E_RNA)
where:
Base-Base interactions energy: -352.901
where: short stacking energy: -132.974
Base-Backbone interact. energy: 4.907
local terms energy: -121.553448
where:
bonds (distance) C4'-P energy: -16.017
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -27.556
flat angles P-C4'-P energy: -13.883
tors. eta vs tors. theta energy: -39.478
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -587.475203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.475203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.690645 (E_RNA)
where:
Base-Base interactions energy: -427.560
where: short stacking energy: -170.622
Base-Backbone interact. energy: -0.001
local terms energy: -160.129942
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -49.153
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: 2
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -570.741527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.741527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.083506 (E_RNA)
where:
Base-Base interactions energy: -414.253
where: short stacking energy: -157.862
Base-Backbone interact. energy: -0.002
local terms energy: -156.828805
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -28.425
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -23.247
tors. eta vs tors. theta energy: -45.271
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: 6
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -569.652914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.652914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.922282 (E_RNA)
where:
Base-Base interactions energy: -417.944
where: short stacking energy: -168.845
Base-Backbone interact. energy: -0.584
local terms energy: -153.949129
where:
bonds (distance) C4'-P energy: -20.535
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -564.791744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.791744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.844796 (E_RNA)
where:
Base-Base interactions energy: -411.865
where: short stacking energy: -157.486
Base-Backbone interact. energy: -0.016
local terms energy: -153.529292
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -27.348
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -47.319
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -565.795595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.795595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.903158 (E_RNA)
where:
Base-Base interactions energy: -412.929
where: short stacking energy: -157.628
Base-Backbone interact. energy: -0.013
local terms energy: -152.960956
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -23.241
tors. eta vs tors. theta energy: -45.155
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: 7
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -547.908085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.908085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.989661 (E_RNA)
where:
Base-Base interactions energy: -407.201
where: short stacking energy: -155.364
Base-Backbone interact. energy: -0.002
local terms energy: -142.241886
where:
bonds (distance) C4'-P energy: -18.100
bonds (distance) P-C4' energy: -32.034
flat angles C4'-P-C4' energy: -25.781
flat angles P-C4'-P energy: -22.939
tors. eta vs tors. theta energy: -43.387
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -537.277858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.277858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.555865 (E_RNA)
where:
Base-Base interactions energy: -400.625
where: short stacking energy: -154.659
Base-Backbone interact. energy: -0.004
local terms energy: -139.628193
where:
bonds (distance) C4'-P energy: -21.422
bonds (distance) P-C4' energy: -23.938
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -15.064
tors. eta vs tors. theta energy: -49.482
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.702 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -535.237560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.237560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.047900 (E_RNA)
where:
Base-Base interactions energy: -400.276
where: short stacking energy: -161.403
Base-Backbone interact. energy: -0.012
local terms energy: -135.773172
where:
bonds (distance) C4'-P energy: -23.122
bonds (distance) P-C4' energy: -23.636
flat angles C4'-P-C4' energy: -25.201
flat angles P-C4'-P energy: -19.590
tors. eta vs tors. theta energy: -44.225
Dist. restrs. and SS energy: 0.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -461.286278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.817636 (E_RNA)
where:
Base-Base interactions energy: -339.260
where: short stacking energy: -125.236
Base-Backbone interact. energy: 0.436
local terms energy: -122.993521
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -19.448
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -36.729
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: 10, replica: 9
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -464.111439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.111439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.949500 (E_RNA)
where:
Base-Base interactions energy: -345.740
where: short stacking energy: -123.712
Base-Backbone interact. energy: 0.411
local terms energy: -121.621408
where:
bonds (distance) C4'-P energy: -11.628
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -19.640
tors. eta vs tors. theta energy: -32.745
Dist. restrs. and SS energy: 2.838 (S_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: 225
Temperature: 0.900000
Total energy: -579.372073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.372073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.643288 (E_RNA)
where:
Base-Base interactions energy: -428.083
where: short stacking energy: -169.759
Base-Backbone interact. energy: -0.000
local terms energy: -151.559515
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -24.438
flat angles C4'-P-C4' energy: -33.990
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -48.331
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: 2, replica: 6
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -571.674087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.674087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.802164 (E_RNA)
where:
Base-Base interactions energy: -424.350
where: short stacking energy: -167.107
Base-Backbone interact. energy: 0.829
local terms energy: -148.281128
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -19.217
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -47.316
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: 2
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -571.792659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.883453 (E_RNA)
where:
Base-Base interactions energy: -422.590
where: short stacking energy: -167.784
Base-Backbone interact. energy: -0.029
local terms energy: -149.264221
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -49.415
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: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -561.519500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.519500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.672591 (E_RNA)
where:
Base-Base interactions energy: -402.433
where: short stacking energy: -152.292
Base-Backbone interact. energy: -0.047
local terms energy: -159.193358
where:
bonds (distance) C4'-P energy: -29.214
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -566.793904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.793904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.333657 (E_RNA)
where:
Base-Base interactions energy: -414.959
where: short stacking energy: -163.964
Base-Backbone interact. energy: -0.279
local terms energy: -152.095022
where:
bonds (distance) C4'-P energy: -19.981
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -46.755
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: 6, replica: 10
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -548.058965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.058965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.460742 (E_RNA)
where:
Base-Base interactions energy: -408.710
where: short stacking energy: -157.513
Base-Backbone interact. energy: 1.843
local terms energy: -141.708306
where:
bonds (distance) C4'-P energy: -21.347
bonds (distance) P-C4' energy: -22.164
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -43.886
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -535.012770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.012770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.099588 (E_RNA)
where:
Base-Base interactions energy: -393.288
where: short stacking energy: -150.940
Base-Backbone interact. energy: -0.372
local terms energy: -141.837706
where:
bonds (distance) C4'-P energy: -21.507
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -27.962
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -44.166
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -529.910081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.910081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.150166 (E_RNA)
where:
Base-Base interactions energy: -402.668
where: short stacking energy: -147.742
Base-Backbone interact. energy: -0.130
local terms energy: -127.352207
where:
bonds (distance) C4'-P energy: -19.424
bonds (distance) P-C4' energy: -21.164
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -43.270
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: 9, replica: 5
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -474.347265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.347265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.086856 (E_RNA)
where:
Base-Base interactions energy: -367.274
where: short stacking energy: -141.599
Base-Backbone interact. energy: 0.331
local terms energy: -108.143790
where:
bonds (distance) C4'-P energy: -19.153
bonds (distance) P-C4' energy: -18.132
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -36.031
Dist. restrs. and SS energy: 0.740 (S_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: 225
Temperature: 1.350000
Total energy: -468.357824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.357824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.609499 (E_RNA)
where:
Base-Base interactions energy: -338.621
where: short stacking energy: -131.872
Base-Backbone interact. energy: 5.324
local terms energy: -141.312057
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -37.834
Dist. restrs. and SS energy: 6.252 (S_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: 226
Temperature: 0.900000
Total energy: -586.840458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.840458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.242948 (E_RNA)
where:
Base-Base interactions energy: -421.001
where: short stacking energy: -168.835
Base-Backbone interact. energy: -0.002
local terms energy: -166.240249
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -49.299
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: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -572.326401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.326401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.713548 (E_RNA)
where:
Base-Base interactions energy: -410.511
where: short stacking energy: -161.235
Base-Backbone interact. energy: -0.014
local terms energy: -162.188626
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -24.619
tors. eta vs tors. theta energy: -48.389
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: 8
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -575.864886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.864886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.362727 (E_RNA)
where:
Base-Base interactions energy: -421.676
where: short stacking energy: -171.850
Base-Backbone interact. energy: -0.211
local terms energy: -154.475499
where:
bonds (distance) C4'-P energy: -26.704
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -32.142
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -49.863
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: 4, replica: 2
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -566.744181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.744181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.784991 (E_RNA)
where:
Base-Base interactions energy: -416.253
where: short stacking energy: -156.824
Base-Backbone interact. energy: -0.001
local terms energy: -150.530819
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -24.858
tors. eta vs tors. theta energy: -45.551
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: 226
Temperature: 1.100000
Total energy: -568.576563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.576563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.718947 (E_RNA)
where:
Base-Base interactions energy: -409.862
where: short stacking energy: -161.536
Base-Backbone interact. energy: -0.001
local terms energy: -158.856513
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -26.683
tors. eta vs tors. theta energy: -46.423
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -555.062314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.062314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.578116 (E_RNA)
where:
Base-Base interactions energy: -409.882
where: short stacking energy: -157.556
Base-Backbone interact. energy: -0.015
local terms energy: -146.911456
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -46.776
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -543.039503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.039503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.148694 (E_RNA)
where:
Base-Base interactions energy: -402.484
where: short stacking energy: -148.978
Base-Backbone interact. energy: -0.217
local terms energy: -140.448654
where:
bonds (distance) C4'-P energy: -20.772
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -26.533
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -41.982
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: 8, replica: 3
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -541.909081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.909081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.290357 (E_RNA)
where:
Base-Base interactions energy: -400.881
where: short stacking energy: -156.900
Base-Backbone interact. energy: -0.030
local terms energy: -141.379025
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -27.468
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -40.496
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: 9, replica: 9
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -474.171777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.171777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.687432 (E_RNA)
where:
Base-Base interactions energy: -351.030
where: short stacking energy: -130.069
Base-Backbone interact. energy: 0.054
local terms energy: -123.711227
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -18.466
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -33.640
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: 10, replica: 5
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -466.635127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.635127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.835238 (E_RNA)
where:
Base-Base interactions energy: -337.396
where: short stacking energy: -122.815
Base-Backbone interact. energy: -0.754
local terms energy: -130.684979
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -28.241
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -33.426
Dist. restrs. and SS energy: 2.200 (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: 227
Temperature: 0.900000
Total energy: -591.080917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.080917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.204535 (E_RNA)
where:
Base-Base interactions energy: -424.284
where: short stacking energy: -168.035
Base-Backbone interact. energy: -0.004
local terms energy: -167.501491
where:
bonds (distance) C4'-P energy: -31.498
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -572.508410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.508410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.977127 (E_RNA)
where:
Base-Base interactions energy: -426.381
where: short stacking energy: -165.075
Base-Backbone interact. energy: -0.004
local terms energy: -146.592702
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -22.233
flat angles C4'-P-C4' energy: -28.840
flat angles P-C4'-P energy: -27.281
tors. eta vs tors. theta energy: -47.767
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: 3, replica: 8
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -573.151635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.151635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.472066 (E_RNA)
where:
Base-Base interactions energy: -407.432
where: short stacking energy: -159.626
Base-Backbone interact. energy: -0.051
local terms energy: -165.989704
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -26.688
tors. eta vs tors. theta energy: -48.040
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: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -574.806207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.806207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.935590 (E_RNA)
where:
Base-Base interactions energy: -407.957
where: short stacking energy: -164.135
Base-Backbone interact. energy: -0.041
local terms energy: -166.937098
where:
bonds (distance) C4'-P energy: -33.251
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -50.767
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: 2
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -561.578798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.578798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.728016 (E_RNA)
where:
Base-Base interactions energy: -419.896
where: short stacking energy: -168.080
Base-Backbone interact. energy: -0.002
local terms energy: -141.830391
where:
bonds (distance) C4'-P energy: -21.615
bonds (distance) P-C4' energy: -27.164
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -15.179
tors. eta vs tors. theta energy: -46.552
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -556.257437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.515625 (E_RNA)
where:
Base-Base interactions energy: -406.037
where: short stacking energy: -157.971
Base-Backbone interact. energy: -0.125
local terms energy: -151.298116
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -46.247
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -552.149151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.149151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.418531 (E_RNA)
where:
Base-Base interactions energy: -405.823
where: short stacking energy: -162.297
Base-Backbone interact. energy: -0.004
local terms energy: -146.591889
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -46.833
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: 8, replica: 3
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -521.942967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.942967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.593129 (E_RNA)
where:
Base-Base interactions energy: -387.381
where: short stacking energy: -151.783
Base-Backbone interact. energy: 0.151
local terms energy: -135.362900
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -16.889
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -22.582
tors. eta vs tors. theta energy: -42.274
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: 9, replica: 9
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -466.115462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.115462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.044176 (E_RNA)
where:
Base-Base interactions energy: -359.777
where: short stacking energy: -136.931
Base-Backbone interact. energy: 3.581
local terms energy: -110.848768
where:
bonds (distance) C4'-P energy: -16.518
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -9.548
tors. eta vs tors. theta energy: -36.060
Dist. restrs. and SS energy: 0.929 (S_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: 227
Temperature: 1.350000
Total energy: -448.764283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.764283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.785994 (E_RNA)
where:
Base-Base interactions energy: -338.011
where: short stacking energy: -117.432
Base-Backbone interact. energy: -0.169
local terms energy: -112.606322
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -24.393
tors. eta vs tors. theta energy: -29.575
Dist. restrs. and SS energy: 2.022 (S_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: 228
Temperature: 0.900000
Total energy: -577.144048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.144048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.448705 (E_RNA)
where:
Base-Base interactions energy: -419.283
where: short stacking energy: -166.158
Base-Backbone interact. energy: -0.320
local terms energy: -157.846462
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -23.691
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -24.995
tors. eta vs tors. theta energy: -49.094
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: 6
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -574.325979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.325979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.834679 (E_RNA)
where:
Base-Base interactions energy: -417.432
where: short stacking energy: -161.692
Base-Backbone interact. energy: -0.066
local terms energy: -157.356948
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -22.865
tors. eta vs tors. theta energy: -49.338
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -575.541508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.541508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.643838 (E_RNA)
where:
Base-Base interactions energy: -421.286
where: short stacking energy: -166.641
Base-Backbone interact. energy: -0.001
local terms energy: -154.357437
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -26.128
tors. eta vs tors. theta energy: -46.761
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: 4, replica: 1
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -568.128551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.128551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.239040 (E_RNA)
where:
Base-Base interactions energy: -415.398
where: short stacking energy: -160.340
Base-Backbone interact. energy: -0.145
local terms energy: -152.696480
where:
bonds (distance) C4'-P energy: -27.631
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -48.400
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: 5, replica: 2
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -552.804167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.804167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.892437 (E_RNA)
where:
Base-Base interactions energy: -402.522
where: short stacking energy: -159.866
Base-Backbone interact. energy: -0.002
local terms energy: -150.368065
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -44.672
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: 6, replica: 10
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -552.952558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.952558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.193796 (E_RNA)
where:
Base-Base interactions energy: -400.747
where: short stacking energy: -155.003
Base-Backbone interact. energy: -0.023
local terms energy: -152.423906
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -23.147
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -46.935
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: 3
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -542.358954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.358954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.053002 (E_RNA)
where:
Base-Base interactions energy: -397.660
where: short stacking energy: -153.096
Base-Backbone interact. energy: -0.514
local terms energy: -145.456269
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -15.685
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -49.497
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -542.773808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.773808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.316831 (E_RNA)
where:
Base-Base interactions energy: -398.205
where: short stacking energy: -154.146
Base-Backbone interact. energy: -0.016
local terms energy: -147.264969
where:
bonds (distance) C4'-P energy: -24.341
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -23.552
tors. eta vs tors. theta energy: -43.907
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -475.221284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.221284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.111539 (E_RNA)
where:
Base-Base interactions energy: -348.667
where: short stacking energy: -123.282
Base-Backbone interact. energy: 0.295
local terms energy: -127.739118
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -14.861
tors. eta vs tors. theta energy: -35.518
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: 10, replica: 5
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -437.341931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.341931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.957269 (E_RNA)
where:
Base-Base interactions energy: -322.820
where: short stacking energy: -115.677
Base-Backbone interact. energy: -0.556
local terms energy: -117.580892
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -22.658
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -10.934
tors. eta vs tors. theta energy: -32.016
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -588.706837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.706837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.794872 (E_RNA)
where:
Base-Base interactions energy: -423.191
where: short stacking energy: -174.741
Base-Backbone interact. energy: -0.166
local terms energy: -165.438228
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -34.024
flat angles P-C4'-P energy: -25.822
tors. eta vs tors. theta energy: -49.679
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: 6
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -572.020001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.020001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.533202 (E_RNA)
where:
Base-Base interactions energy: -413.250
where: short stacking energy: -170.179
Base-Backbone interact. energy: -0.817
local terms energy: -158.466697
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -51.921
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: 3, replica: 8
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -569.499128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.499128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.641708 (E_RNA)
where:
Base-Base interactions energy: -415.498
where: short stacking energy: -164.506
Base-Backbone interact. energy: -0.042
local terms energy: -154.101641
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -29.080
flat angles C4'-P-C4' energy: -28.494
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -46.310
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: 2
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -555.815782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.815782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.076254 (E_RNA)
where:
Base-Base interactions energy: -410.323
where: short stacking energy: -161.202
Base-Backbone interact. energy: -0.109
local terms energy: -145.722865
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -21.559
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -566.792659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.075562 (E_RNA)
where:
Base-Base interactions energy: -403.758
where: short stacking energy: -155.706
Base-Backbone interact. energy: -0.240
local terms energy: -163.078122
where:
bonds (distance) C4'-P energy: -26.354
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -49.837
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: 3
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -553.639504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.639504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.786721 (E_RNA)
where:
Base-Base interactions energy: -404.829
where: short stacking energy: -154.406
Base-Backbone interact. energy: -0.004
local terms energy: -149.069716
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -546.699570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.699570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.871922 (E_RNA)
where:
Base-Base interactions energy: -398.502
where: short stacking energy: -154.322
Base-Backbone interact. energy: -0.012
local terms energy: -148.358413
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -45.234
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: 229
Temperature: 1.250000
Total energy: -493.762437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.762437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.960828 (E_RNA)
where:
Base-Base interactions energy: -357.778
where: short stacking energy: -127.022
Base-Backbone interact. energy: 1.793
local terms energy: -137.975971
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -25.347
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -37.846
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: 9, replica: 7
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -512.004079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.606687 (E_RNA)
where:
Base-Base interactions energy: -377.008
where: short stacking energy: -140.133
Base-Backbone interact. energy: -0.140
local terms energy: -135.458762
where:
bonds (distance) C4'-P energy: -21.110
bonds (distance) P-C4' energy: -23.417
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -42.945
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: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -472.238385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.238385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.502320 (E_RNA)
where:
Base-Base interactions energy: -361.308
where: short stacking energy: -134.242
Base-Backbone interact. energy: -0.410
local terms energy: -110.784149
where:
bonds (distance) C4'-P energy: -10.880
bonds (distance) P-C4' energy: -16.561
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -34.073
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: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -588.381349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.381349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.419387 (E_RNA)
where:
Base-Base interactions energy: -425.159
where: short stacking energy: -171.525
Base-Backbone interact. energy: -0.021
local terms energy: -163.238508
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -33.802
flat angles C4'-P-C4' energy: -34.106
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -577.915351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.251787 (E_RNA)
where:
Base-Base interactions energy: -425.774
where: short stacking energy: -168.059
Base-Backbone interact. energy: -0.107
local terms energy: -152.370914
where:
bonds (distance) C4'-P energy: -20.322
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -48.384
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: 3, replica: 2
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -547.134243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.134243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.215448 (E_RNA)
where:
Base-Base interactions energy: -399.976
where: short stacking energy: -155.664
Base-Backbone interact. energy: -0.052
local terms energy: -148.187196
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -42.267
Dist. restrs. and SS energy: 1.081 (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: 8
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -561.968679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.968679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.290121 (E_RNA)
where:
Base-Base interactions energy: -404.793
where: short stacking energy: -155.355
Base-Backbone interact. energy: -0.043
local terms energy: -157.454495
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -46.147
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: 3
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -555.995527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.995527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.247873 (E_RNA)
where:
Base-Base interactions energy: -409.163
where: short stacking energy: -156.950
Base-Backbone interact. energy: -0.007
local terms energy: -147.751534
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -32.385
flat angles P-C4'-P energy: -19.098
tors. eta vs tors. theta energy: -46.703
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -552.685833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.685833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.872957 (E_RNA)
where:
Base-Base interactions energy: -397.232
where: short stacking energy: -155.301
Base-Backbone interact. energy: -0.003
local terms energy: -155.637739
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -26.792
tors. eta vs tors. theta energy: -48.975
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: 10
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -548.390809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.390809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.934810 (E_RNA)
where:
Base-Base interactions energy: -400.750
where: short stacking energy: -164.939
Base-Backbone interact. energy: -0.027
local terms energy: -149.711920
where:
bonds (distance) C4'-P energy: -19.227
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -49.645
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -464.512459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.512459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.416417 (E_RNA)
where:
Base-Base interactions energy: -337.097
where: short stacking energy: -128.582
Base-Backbone interact. energy: -0.481
local terms energy: -128.838953
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -21.040
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -32.743
Dist. restrs. and SS energy: 1.904 (S_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: 230
Temperature: 1.300000
Total energy: -527.025987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.025987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.623460 (E_RNA)
where:
Base-Base interactions energy: -371.399
where: short stacking energy: -139.708
Base-Backbone interact. energy: -0.061
local terms energy: -156.163262
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -43.812
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: 10, replica: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -462.169165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.169165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.895569 (E_RNA)
where:
Base-Base interactions energy: -358.188
where: short stacking energy: -132.854
Base-Backbone interact. energy: -0.952
local terms energy: -103.756503
where:
bonds (distance) C4'-P energy: -22.477
bonds (distance) P-C4' energy: -11.212
flat angles C4'-P-C4' energy: -22.260
flat angles P-C4'-P energy: -16.289
tors. eta vs tors. theta energy: -31.518
Dist. restrs. and SS energy: 0.726 (S_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: 231
Temperature: 0.900000
Total energy: -587.422803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.422803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.492067 (E_RNA)
where:
Base-Base interactions energy: -431.266
where: short stacking energy: -168.855
Base-Backbone interact. energy: -0.450
local terms energy: -155.775687
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -19.829
tors. eta vs tors. theta energy: -47.715
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: 2
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -578.805978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.805978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.229470 (E_RNA)
where:
Base-Base interactions energy: -421.447
where: short stacking energy: -168.583
Base-Backbone interact. energy: -0.002
local terms energy: -157.780652
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -47.545
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: 3, replica: 6
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -567.923710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.923710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.961109 (E_RNA)
where:
Base-Base interactions energy: -422.392
where: short stacking energy: -164.961
Base-Backbone interact. energy: -0.004
local terms energy: -145.949888
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -22.683
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -573.034470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.034470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.403169 (E_RNA)
where:
Base-Base interactions energy: -414.054
where: short stacking energy: -161.541
Base-Backbone interact. energy: -0.020
local terms energy: -159.329688
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -49.209
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: 5, replica: 3
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -567.280751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.280751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.556654 (E_RNA)
where:
Base-Base interactions energy: -418.496
where: short stacking energy: -164.431
Base-Backbone interact. energy: -0.101
local terms energy: -149.235082
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -27.106
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -46.539
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -550.481687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.481687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.001579 (E_RNA)
where:
Base-Base interactions energy: -402.182
where: short stacking energy: -158.732
Base-Backbone interact. energy: -0.129
local terms energy: -148.690542
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -23.230
flat angles C4'-P-C4' energy: -37.059
flat angles P-C4'-P energy: -18.003
tors. eta vs tors. theta energy: -48.263
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: 7, replica: 10
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -559.947490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.947490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.281375 (E_RNA)
where:
Base-Base interactions energy: -410.669
where: short stacking energy: -162.109
Base-Backbone interact. energy: 1.543
local terms energy: -151.195201
where:
bonds (distance) C4'-P energy: -29.593
bonds (distance) P-C4' energy: -21.143
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -48.254
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -536.068901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.068901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.527976 (E_RNA)
where:
Base-Base interactions energy: -395.664
where: short stacking energy: -152.393
Base-Backbone interact. energy: -0.042
local terms energy: -140.822431
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -40.321
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: 231
Temperature: 1.300000
Total energy: -466.295532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.295532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.324061 (E_RNA)
where:
Base-Base interactions energy: -342.932
where: short stacking energy: -125.640
Base-Backbone interact. energy: 1.353
local terms energy: -125.744900
where:
bonds (distance) C4'-P energy: -17.819
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -26.748
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -36.199
Dist. restrs. and SS energy: 1.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -455.117125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.117125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.067821 (E_RNA)
where:
Base-Base interactions energy: -335.257
where: short stacking energy: -113.268
Base-Backbone interact. energy: -0.114
local terms energy: -123.697067
where:
bonds (distance) C4'-P energy: -21.034
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -18.119
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -36.623
Dist. restrs. and SS energy: 3.951 (S_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: 232
Temperature: 0.900000
Total energy: -579.532031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.532031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.579936 (E_RNA)
where:
Base-Base interactions energy: -420.870
where: short stacking energy: -161.079
Base-Backbone interact. energy: -0.042
local terms energy: -158.668460
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -47.010
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: 4
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -588.327274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.327274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.804071 (E_RNA)
where:
Base-Base interactions energy: -426.991
where: short stacking energy: -170.320
Base-Backbone interact. energy: -0.001
local terms energy: -161.812478
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -46.689
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: 3, replica: 8
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -579.283041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.283041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.608380 (E_RNA)
where:
Base-Base interactions energy: -428.449
where: short stacking energy: -168.514
Base-Backbone interact. energy: -0.290
local terms energy: -150.868877
where:
bonds (distance) C4'-P energy: -20.194
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -47.630
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: 6
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -561.950347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.950347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.132660 (E_RNA)
where:
Base-Base interactions energy: -406.074
where: short stacking energy: -160.400
Base-Backbone interact. energy: -0.080
local terms energy: -156.180236
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -552.947338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.947338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.238303 (E_RNA)
where:
Base-Base interactions energy: -399.603
where: short stacking energy: -157.309
Base-Backbone interact. energy: 0.648
local terms energy: -154.282771
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -28.211
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -44.293
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: 3
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -553.418799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.418799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.776623 (E_RNA)
where:
Base-Base interactions energy: -403.453
where: short stacking energy: -151.414
Base-Backbone interact. energy: -0.007
local terms energy: -150.977925
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -33.698
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -43.754
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -541.066811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.066811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.813812 (E_RNA)
where:
Base-Base interactions energy: -393.535
where: short stacking energy: -154.041
Base-Backbone interact. energy: -0.430
local terms energy: -147.848865
where:
bonds (distance) C4'-P energy: -21.888
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -44.548
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: 8, replica: 10
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -533.510944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.510944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.864016 (E_RNA)
where:
Base-Base interactions energy: -394.228
where: short stacking energy: -161.030
Base-Backbone interact. energy: -0.005
local terms energy: -139.964820
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -23.630
flat angles C4'-P-C4' energy: -26.395
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -43.385
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -472.408930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.408930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.502644 (E_RNA)
where:
Base-Base interactions energy: -349.736
where: short stacking energy: -125.273
Base-Backbone interact. energy: -0.091
local terms energy: -126.675405
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -25.944
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -31.800
Dist. restrs. and SS energy: 4.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -424.070083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.070083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.545314 (E_RNA)
where:
Base-Base interactions energy: -331.918
where: short stacking energy: -131.974
Base-Backbone interact. energy: 3.104
local terms energy: -99.731018
where:
bonds (distance) C4'-P energy: -11.843
bonds (distance) P-C4' energy: -14.161
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -33.275
Dist. restrs. and SS energy: 4.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -594.040695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.040695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.360066 (E_RNA)
where:
Base-Base interactions energy: -425.525
where: short stacking energy: -168.634
Base-Backbone interact. energy: -0.404
local terms energy: -168.431009
where:
bonds (distance) C4'-P energy: -32.241
bonds (distance) P-C4' energy: -29.322
flat angles C4'-P-C4' energy: -35.796
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -44.949
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: 2, replica: 4
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -596.092010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.092010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.486073 (E_RNA)
where:
Base-Base interactions energy: -421.171
where: short stacking energy: -164.992
Base-Backbone interact. energy: -0.000
local terms energy: -175.314589
where:
bonds (distance) C4'-P energy: -30.559
bonds (distance) P-C4' energy: -33.843
flat angles C4'-P-C4' energy: -35.738
flat angles P-C4'-P energy: -26.085
tors. eta vs tors. theta energy: -49.090
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: 3, replica: 8
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -578.612309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.612309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.134203 (E_RNA)
where:
Base-Base interactions energy: -422.127
where: short stacking energy: -167.435
Base-Backbone interact. energy: -0.000
local terms energy: -158.261352
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -22.662
flat angles C4'-P-C4' energy: -35.472
flat angles P-C4'-P energy: -28.443
tors. eta vs tors. theta energy: -45.685
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -561.581350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.581350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.800885 (E_RNA)
where:
Base-Base interactions energy: -407.342
where: short stacking energy: -155.663
Base-Backbone interact. energy: -0.320
local terms energy: -154.523810
where:
bonds (distance) C4'-P energy: -22.841
bonds (distance) P-C4' energy: -28.758
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.220 (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: 1
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -560.408885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.408885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.697426 (E_RNA)
where:
Base-Base interactions energy: -411.088
where: short stacking energy: -163.030
Base-Backbone interact. energy: 0.251
local terms energy: -150.660687
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -25.859
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -47.012
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -552.551063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.551063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.907475 (E_RNA)
where:
Base-Base interactions energy: -401.767
where: short stacking energy: -152.833
Base-Backbone interact. energy: -0.001
local terms energy: -153.579678
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -26.146
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -537.544581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.544581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.009656 (E_RNA)
where:
Base-Base interactions energy: -392.252
where: short stacking energy: -153.950
Base-Backbone interact. energy: -0.336
local terms energy: -145.421626
where:
bonds (distance) C4'-P energy: -17.777
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -44.409
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: 10
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -540.454973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.454973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.322863 (E_RNA)
where:
Base-Base interactions energy: -392.746
where: short stacking energy: -156.845
Base-Backbone interact. energy: -0.002
local terms energy: -148.575713
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -25.792
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -46.662
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: 9
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -487.454943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.454943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.319937 (E_RNA)
where:
Base-Base interactions energy: -360.682
where: short stacking energy: -136.853
Base-Backbone interact. energy: -0.730
local terms energy: -127.907885
where:
bonds (distance) C4'-P energy: -19.805
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -35.570
Dist. restrs. and SS energy: 1.865 (S_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: 233
Temperature: 1.350000
Total energy: -437.708245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.708245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.357065 (E_RNA)
where:
Base-Base interactions energy: -322.141
where: short stacking energy: -123.511
Base-Backbone interact. energy: 0.565
local terms energy: -120.780623
where:
bonds (distance) C4'-P energy: -16.577
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -24.396
flat angles P-C4'-P energy: -15.358
tors. eta vs tors. theta energy: -34.589
Dist. restrs. and SS energy: 4.649 (S_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: 234
Temperature: 0.900000
Total energy: -583.946102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.946102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.993514 (E_RNA)
where:
Base-Base interactions energy: -422.281
where: short stacking energy: -165.953
Base-Backbone interact. energy: -0.037
local terms energy: -161.674704
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -48.160
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: 2, replica: 2
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -585.227221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.227221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.446911 (E_RNA)
where:
Base-Base interactions energy: -425.710
where: short stacking energy: -163.433
Base-Backbone interact. energy: -0.001
local terms energy: -159.736248
where:
bonds (distance) C4'-P energy: -23.810
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -48.294
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: 3, replica: 6
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -562.929085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.929085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.340547 (E_RNA)
where:
Base-Base interactions energy: -410.872
where: short stacking energy: -161.480
Base-Backbone interact. energy: -0.245
local terms energy: -153.581647
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -46.774
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -567.083775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.083775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.829887 (E_RNA)
where:
Base-Base interactions energy: -419.940
where: short stacking energy: -172.388
Base-Backbone interact. energy: -0.001
local terms energy: -149.316520
where:
bonds (distance) C4'-P energy: -22.018
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -23.182
tors. eta vs tors. theta energy: -49.986
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -563.580100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.580100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.612020 (E_RNA)
where:
Base-Base interactions energy: -412.904
where: short stacking energy: -159.849
Base-Backbone interact. energy: -0.001
local terms energy: -150.981833
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -26.878
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -561.552970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.552970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.871283 (E_RNA)
where:
Base-Base interactions energy: -415.819
where: short stacking energy: -162.926
Base-Backbone interact. energy: 1.243
local terms energy: -147.295350
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -21.310
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -49.894
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: 7, replica: 7
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -542.523074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.523074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.714307 (E_RNA)
where:
Base-Base interactions energy: -404.329
where: short stacking energy: -156.927
Base-Backbone interact. energy: -0.731
local terms energy: -137.654355
where:
bonds (distance) C4'-P energy: -22.699
bonds (distance) P-C4' energy: -23.134
flat angles C4'-P-C4' energy: -29.654
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -47.014
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: 10
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -542.496825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.496825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.652181 (E_RNA)
where:
Base-Base interactions energy: -398.600
where: short stacking energy: -150.346
Base-Backbone interact. energy: -0.122
local terms energy: -147.131831
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -45.915
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -459.521304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.521304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.890478 (E_RNA)
where:
Base-Base interactions energy: -343.096
where: short stacking energy: -122.786
Base-Backbone interact. energy: -0.804
local terms energy: -115.990109
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -22.534
flat angles C4'-P-C4' energy: -21.659
flat angles P-C4'-P energy: -14.062
tors. eta vs tors. theta energy: -34.283
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: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -449.622531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.622531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.495490 (E_RNA)
where:
Base-Base interactions energy: -342.804
where: short stacking energy: -121.974
Base-Backbone interact. energy: -0.250
local terms energy: -110.441624
where:
bonds (distance) C4'-P energy: -21.420
bonds (distance) P-C4' energy: -16.129
flat angles C4'-P-C4' energy: -27.452
flat angles P-C4'-P energy: -12.178
tors. eta vs tors. theta energy: -33.262
Dist. restrs. and SS energy: 3.873 (S_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: 235
Temperature: 0.900000
Total energy: -578.267097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.267097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.496775 (E_RNA)
where:
Base-Base interactions energy: -419.753
where: short stacking energy: -172.961
Base-Backbone interact. energy: -0.001
local terms energy: -158.743425
where:
bonds (distance) C4'-P energy: -26.782
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -49.882
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: 6
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -582.374749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.374749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.759399 (E_RNA)
where:
Base-Base interactions energy: -426.764
where: short stacking energy: -166.990
Base-Backbone interact. energy: -0.910
local terms energy: -155.445314
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -27.450
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -49.090
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -582.320718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.320718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.411813 (E_RNA)
where:
Base-Base interactions energy: -426.988
where: short stacking energy: -168.987
Base-Backbone interact. energy: -0.002
local terms energy: -155.422050
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -47.154
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: 235
Temperature: 1.050000
Total energy: -576.717149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.717149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.054249 (E_RNA)
where:
Base-Base interactions energy: -417.231
where: short stacking energy: -159.339
Base-Backbone interact. energy: -0.008
local terms energy: -159.814662
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -32.839
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -46.438
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: 8
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -554.698166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.698166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.305707 (E_RNA)
where:
Base-Base interactions energy: -408.332
where: short stacking energy: -161.065
Base-Backbone interact. energy: -0.665
local terms energy: -146.308400
where:
bonds (distance) C4'-P energy: -30.942
bonds (distance) P-C4' energy: -23.876
flat angles C4'-P-C4' energy: -22.026
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.608 (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: 1
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -566.671877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.671877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.775139 (E_RNA)
where:
Base-Base interactions energy: -412.571
where: short stacking energy: -159.894
Base-Backbone interact. energy: -0.503
local terms energy: -153.700961
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -48.078
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: 7
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -533.810908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.810908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.959864 (E_RNA)
where:
Base-Base interactions energy: -392.280
where: short stacking energy: -153.906
Base-Backbone interact. energy: -0.009
local terms energy: -141.670954
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -42.150
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: 8, replica: 10
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -533.817630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.817630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.424562 (E_RNA)
where:
Base-Base interactions energy: -392.578
where: short stacking energy: -160.223
Base-Backbone interact. energy: -0.168
local terms energy: -142.164771
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -12.046
tors. eta vs tors. theta energy: -47.260
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -470.145717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.145717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.990592 (E_RNA)
where:
Base-Base interactions energy: -346.137
where: short stacking energy: -130.682
Base-Backbone interact. energy: 1.148
local terms energy: -131.001584
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -28.425
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 5.845 (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: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -450.137239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.137239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.829562 (E_RNA)
where:
Base-Base interactions energy: -322.750
where: short stacking energy: -121.210
Base-Backbone interact. energy: -0.236
local terms energy: -134.843449
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -35.085
Dist. restrs. and SS energy: 7.692 (S_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: 236
Temperature: 0.900000
Total energy: -586.026318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.026318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.200645 (E_RNA)
where:
Base-Base interactions energy: -419.983
where: short stacking energy: -169.322
Base-Backbone interact. energy: -0.127
local terms energy: -166.091145
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -30.447
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -49.427
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: 2, replica: 4
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -582.003538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.003538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.403925 (E_RNA)
where:
Base-Base interactions energy: -415.857
where: short stacking energy: -161.978
Base-Backbone interact. energy: -0.000
local terms energy: -166.547110
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -32.354
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -27.028
tors. eta vs tors. theta energy: -47.255
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: 3, replica: 3
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -569.802596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.802596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.932780 (E_RNA)
where:
Base-Base interactions energy: -419.823
where: short stacking energy: -165.177
Base-Backbone interact. energy: -0.001
local terms energy: -150.108247
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -49.123
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: 4, replica: 2
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -568.159583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.159583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.797320 (E_RNA)
where:
Base-Base interactions energy: -413.880
where: short stacking energy: -163.715
Base-Backbone interact. energy: -0.083
local terms energy: -154.833702
where:
bonds (distance) C4'-P energy: -23.061
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -32.312
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -48.885
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: 1
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -551.011651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.011651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.648405 (E_RNA)
where:
Base-Base interactions energy: -403.360
where: short stacking energy: -154.946
Base-Backbone interact. energy: -0.141
local terms energy: -148.146662
where:
bonds (distance) C4'-P energy: -27.882
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -45.337
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: 8
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -547.073162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.073162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.651374 (E_RNA)
where:
Base-Base interactions energy: -402.805
where: short stacking energy: -162.177
Base-Backbone interact. energy: 2.096
local terms energy: -146.942252
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -42.777
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: 7, replica: 10
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -546.272771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.272771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.695959 (E_RNA)
where:
Base-Base interactions energy: -390.263
where: short stacking energy: -157.140
Base-Backbone interact. energy: -0.011
local terms energy: -157.282787
where:
bonds (distance) C4'-P energy: -23.743
bonds (distance) P-C4' energy: -30.120
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -46.569
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -518.674397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.674397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.063948 (E_RNA)
where:
Base-Base interactions energy: -371.530
where: short stacking energy: -144.773
Base-Backbone interact. energy: -0.869
local terms energy: -146.678158
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -42.567
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -472.603468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.603468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.745717 (E_RNA)
where:
Base-Base interactions energy: -350.874
where: short stacking energy: -129.457
Base-Backbone interact. energy: 0.657
local terms energy: -125.529600
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -22.009
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -26.457
Dist. restrs. and SS energy: 3.142 (S_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: 236
Temperature: 1.350000
Total energy: -437.145601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.145601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.413541 (E_RNA)
where:
Base-Base interactions energy: -315.822
where: short stacking energy: -113.580
Base-Backbone interact. energy: -0.300
local terms energy: -124.291322
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -25.432
flat angles C4'-P-C4' energy: -26.229
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -31.118
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: 237
Temperature: 0.900000
Total energy: -590.124943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.124943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.280822 (E_RNA)
where:
Base-Base interactions energy: -428.185
where: short stacking energy: -170.976
Base-Backbone interact. energy: -0.004
local terms energy: -162.404111
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -25.599
flat angles C4'-P-C4' energy: -34.266
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -584.449332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.449332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.623244 (E_RNA)
where:
Base-Base interactions energy: -423.447
where: short stacking energy: -159.777
Base-Backbone interact. energy: -0.239
local terms energy: -160.936891
where:
bonds (distance) C4'-P energy: -28.541
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -47.294
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: 3
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -569.477585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.477585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.711891 (E_RNA)
where:
Base-Base interactions energy: -416.307
where: short stacking energy: -159.886
Base-Backbone interact. energy: -0.009
local terms energy: -153.396270
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -43.647
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: 4, replica: 2
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -564.905062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.905062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.320019 (E_RNA)
where:
Base-Base interactions energy: -417.544
where: short stacking energy: -158.281
Base-Backbone interact. energy: -0.002
local terms energy: -147.773467
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -24.511
flat angles P-C4'-P energy: -15.380
tors. eta vs tors. theta energy: -46.930
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: 1
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -553.325284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.325284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.703109 (E_RNA)
where:
Base-Base interactions energy: -404.899
where: short stacking energy: -155.783
Base-Backbone interact. energy: -0.241
local terms energy: -148.562695
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -19.294
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -48.070
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: 10
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -545.378373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.752247 (E_RNA)
where:
Base-Base interactions energy: -397.061
where: short stacking energy: -160.119
Base-Backbone interact. energy: -0.230
local terms energy: -150.881520
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -34.692
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -44.753
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -543.315215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.315215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.475895 (E_RNA)
where:
Base-Base interactions energy: -403.199
where: short stacking energy: -157.155
Base-Backbone interact. energy: -0.411
local terms energy: -139.866377
where:
bonds (distance) C4'-P energy: -20.713
bonds (distance) P-C4' energy: -22.525
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -45.091
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: 7
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -516.417661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.417661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.567740 (E_RNA)
where:
Base-Base interactions energy: -386.443
where: short stacking energy: -145.817
Base-Backbone interact. energy: -0.477
local terms energy: -129.647686
where:
bonds (distance) C4'-P energy: -21.525
bonds (distance) P-C4' energy: -17.957
flat angles C4'-P-C4' energy: -26.310
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -44.497
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: 9, replica: 9
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -464.808628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.808628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.425062 (E_RNA)
where:
Base-Base interactions energy: -334.523
where: short stacking energy: -123.568
Base-Backbone interact. energy: 0.514
local terms energy: -131.415954
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -23.978
flat angles C4'-P-C4' energy: -26.734
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -37.670
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: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -448.014646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.014646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.736661 (E_RNA)
where:
Base-Base interactions energy: -335.139
where: short stacking energy: -120.160
Base-Backbone interact. energy: 5.137
local terms energy: -119.735331
where:
bonds (distance) C4'-P energy: -25.581
bonds (distance) P-C4' energy: -20.316
flat angles C4'-P-C4' energy: -21.508
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -31.217
Dist. restrs. and SS energy: 1.722 (S_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: 238
Temperature: 0.900000
Total energy: -592.211717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.211717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.615275 (E_RNA)
where:
Base-Base interactions energy: -426.270
where: short stacking energy: -171.731
Base-Backbone interact. energy: -0.001
local terms energy: -166.345042
where:
bonds (distance) C4'-P energy: -25.118
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -32.798
flat angles P-C4'-P energy: -27.984
tors. eta vs tors. theta energy: -49.427
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: 2, replica: 6
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -580.955892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.955892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.152095 (E_RNA)
where:
Base-Base interactions energy: -430.143
where: short stacking energy: -173.318
Base-Backbone interact. energy: -0.125
local terms energy: -150.884277
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -48.599
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: 3, replica: 2
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -582.822277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.822277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.298476 (E_RNA)
where:
Base-Base interactions energy: -423.065
where: short stacking energy: -172.804
Base-Backbone interact. energy: -0.020
local terms energy: -160.213372
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -48.232
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: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -562.845651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.845651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.086109 (E_RNA)
where:
Base-Base interactions energy: -410.891
where: short stacking energy: -166.139
Base-Backbone interact. energy: -0.001
local terms energy: -152.195012
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -17.859
tors. eta vs tors. theta energy: -49.004
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: 5, replica: 1
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -541.765491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.765491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.429527 (E_RNA)
where:
Base-Base interactions energy: -391.924
where: short stacking energy: -144.433
Base-Backbone interact. energy: -0.237
local terms energy: -150.268457
where:
bonds (distance) C4'-P energy: -23.810
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -27.456
flat angles P-C4'-P energy: -22.759
tors. eta vs tors. theta energy: -46.863
Dist. restrs. and SS energy: 0.664 (S_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: 238
Temperature: 1.150000
Total energy: -552.015930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.279811 (E_RNA)
where:
Base-Base interactions energy: -398.508
where: short stacking energy: -155.074
Base-Backbone interact. energy: -0.001
local terms energy: -153.770606
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -43.949
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: 7, replica: 8
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -559.022737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.022737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.355223 (E_RNA)
where:
Base-Base interactions energy: -409.554
where: short stacking energy: -160.777
Base-Backbone interact. energy: -0.174
local terms energy: -149.627419
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -47.149
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: 7
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -530.315910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.315910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.501802 (E_RNA)
where:
Base-Base interactions energy: -400.530
where: short stacking energy: -150.102
Base-Backbone interact. energy: -0.049
local terms energy: -129.922518
where:
bonds (distance) C4'-P energy: -22.261
bonds (distance) P-C4' energy: -25.189
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -9.771
tors. eta vs tors. theta energy: -44.412
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: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -475.292998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.292998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.839534 (E_RNA)
where:
Base-Base interactions energy: -355.096
where: short stacking energy: -128.419
Base-Backbone interact. energy: 3.673
local terms energy: -125.416380
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -14.248
tors. eta vs tors. theta energy: -36.015
Dist. restrs. and SS energy: 1.547 (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: 5
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -459.417839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.417839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.685610 (E_RNA)
where:
Base-Base interactions energy: -342.830
where: short stacking energy: -127.443
Base-Backbone interact. energy: 3.346
local terms energy: -121.201217
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -20.366
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -31.326
Dist. restrs. and SS energy: 1.268 (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: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -590.027342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.027342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.122793 (E_RNA)
where:
Base-Base interactions energy: -423.539
where: short stacking energy: -165.409
Base-Backbone interact. energy: -1.142
local terms energy: -165.441907
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -29.456
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -574.909901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.909901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.145270 (E_RNA)
where:
Base-Base interactions energy: -417.612
where: short stacking energy: -165.271
Base-Backbone interact. energy: -0.519
local terms energy: -158.667062
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -46.389
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -576.565483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.565483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.799183 (E_RNA)
where:
Base-Base interactions energy: -417.978
where: short stacking energy: -169.359
Base-Backbone interact. energy: -0.001
local terms energy: -159.915426
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -26.727
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -25.905
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -574.594535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.594535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.959329 (E_RNA)
where:
Base-Base interactions energy: -420.253
where: short stacking energy: -167.332
Base-Backbone interact. energy: -0.004
local terms energy: -156.008530
where:
bonds (distance) C4'-P energy: -18.807
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -28.724
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -555.138502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.138502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.296425 (E_RNA)
where:
Base-Base interactions energy: -408.873
where: short stacking energy: -157.778
Base-Backbone interact. energy: -0.033
local terms energy: -146.390531
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -25.210
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -43.986
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: 8
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -555.261869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.261869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.587291 (E_RNA)
where:
Base-Base interactions energy: -409.154
where: short stacking energy: -159.003
Base-Backbone interact. energy: -0.205
local terms energy: -146.227570
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -47.515
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: 7, replica: 10
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -552.693876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.693876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.934726 (E_RNA)
where:
Base-Base interactions energy: -403.173
where: short stacking energy: -160.628
Base-Backbone interact. energy: -0.031
local terms energy: -149.730191
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -16.968
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -46.447
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: 7
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -546.113939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.113939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.455784 (E_RNA)
where:
Base-Base interactions energy: -390.106
where: short stacking energy: -151.821
Base-Backbone interact. energy: -0.057
local terms energy: -156.617042
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -29.092
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -47.672
Dist. restrs. and SS energy: 0.342 (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: 9
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -471.708521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.708521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.253274 (E_RNA)
where:
Base-Base interactions energy: -366.398
where: short stacking energy: -135.288
Base-Backbone interact. energy: 1.721
local terms energy: -107.576081
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -19.693
flat angles P-C4'-P energy: -10.023
tors. eta vs tors. theta energy: -34.944
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: 10, replica: 5
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -408.692648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.692648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.613485 (E_RNA)
where:
Base-Base interactions energy: -305.136
where: short stacking energy: -110.658
Base-Backbone interact. energy: -0.207
local terms energy: -106.271013
where:
bonds (distance) C4'-P energy: -14.649
bonds (distance) P-C4' energy: -19.156
flat angles C4'-P-C4' energy: -21.530
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -32.103
Dist. restrs. and SS energy: 2.921 (S_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: 240
Temperature: 0.900000
Total energy: -581.260881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.260881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.384174 (E_RNA)
where:
Base-Base interactions energy: -416.410
where: short stacking energy: -161.474
Base-Backbone interact. energy: -0.011
local terms energy: -164.963474
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -26.803
tors. eta vs tors. theta energy: -49.833
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: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -584.808077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.808077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.952482 (E_RNA)
where:
Base-Base interactions energy: -426.128
where: short stacking energy: -166.991
Base-Backbone interact. energy: -0.122
local terms energy: -158.702503
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -48.575
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: 1
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -570.090761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.090761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.508918 (E_RNA)
where:
Base-Base interactions energy: -425.475
where: short stacking energy: -163.182
Base-Backbone interact. energy: -0.110
local terms energy: -145.921990
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -46.351
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -575.259046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.259046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.433707 (E_RNA)
where:
Base-Base interactions energy: -415.100
where: short stacking energy: -164.861
Base-Backbone interact. energy: -0.000
local terms energy: -160.332871
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -31.876
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -48.549
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: 5, replica: 8
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -557.589319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.589319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.724408 (E_RNA)
where:
Base-Base interactions energy: -401.396
where: short stacking energy: -159.973
Base-Backbone interact. energy: -0.223
local terms energy: -156.105992
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -45.119
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: 6, replica: 3
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -556.659185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.659185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.106576 (E_RNA)
where:
Base-Base interactions energy: -407.702
where: short stacking energy: -151.852
Base-Backbone interact. energy: -0.003
local terms energy: -149.401866
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -47.892
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: 7, replica: 10
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -558.167043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.167043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.734891 (E_RNA)
where:
Base-Base interactions energy: -404.363
where: short stacking energy: -162.319
Base-Backbone interact. energy: -0.003
local terms energy: -154.368746
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -48.203
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: 8, replica: 7
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -545.057948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.057948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.527726 (E_RNA)
where:
Base-Base interactions energy: -394.578
where: short stacking energy: -152.135
Base-Backbone interact. energy: -0.027
local terms energy: -151.799090
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -45.651
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -460.752951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.752951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.975912 (E_RNA)
where:
Base-Base interactions energy: -349.469
where: short stacking energy: -129.121
Base-Backbone interact. energy: 2.239
local terms energy: -114.746119
where:
bonds (distance) C4'-P energy: -14.743
bonds (distance) P-C4' energy: -21.273
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -17.139
tors. eta vs tors. theta energy: -33.152
Dist. restrs. and SS energy: 1.223 (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: 5
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -438.785448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.785448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.351086 (E_RNA)
where:
Base-Base interactions energy: -326.269
where: short stacking energy: -106.580
Base-Backbone interact. energy: 1.224
local terms energy: -115.306691
where:
bonds (distance) C4'-P energy: -24.143
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -26.173
flat angles P-C4'-P energy: -12.784
tors. eta vs tors. theta energy: -27.723
Dist. restrs. and SS energy: 1.566 (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: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -594.312724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.312724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.576167 (E_RNA)
where:
Base-Base interactions energy: -420.597
where: short stacking energy: -162.350
Base-Backbone interact. energy: -0.578
local terms energy: -173.401325
where:
bonds (distance) C4'-P energy: -32.694
bonds (distance) P-C4' energy: -32.027
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -48.834
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: 1
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -584.126745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.126745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.403214 (E_RNA)
where:
Base-Base interactions energy: -427.929
where: short stacking energy: -173.038
Base-Backbone interact. energy: -0.197
local terms energy: -157.688486
where:
bonds (distance) C4'-P energy: -19.999
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -49.667
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -576.269963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.269963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.399888 (E_RNA)
where:
Base-Base interactions energy: -421.519
where: short stacking energy: -163.575
Base-Backbone interact. energy: -0.058
local terms energy: -154.822961
where:
bonds (distance) C4'-P energy: -22.239
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -47.966
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: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -566.047890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.047890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.094484 (E_RNA)
where:
Base-Base interactions energy: -422.413
where: short stacking energy: -173.533
Base-Backbone interact. energy: -0.008
local terms energy: -143.673193
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -27.396
flat angles P-C4'-P energy: -17.689
tors. eta vs tors. theta energy: -47.441
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: 8
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -548.727562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.727562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.075244 (E_RNA)
where:
Base-Base interactions energy: -392.287
where: short stacking energy: -151.185
Base-Backbone interact. energy: -0.139
local terms energy: -156.648908
where:
bonds (distance) C4'-P energy: -23.944
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -45.074
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: 10
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -554.867199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.867199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.118034 (E_RNA)
where:
Base-Base interactions energy: -398.356
where: short stacking energy: -154.624
Base-Backbone interact. energy: -0.242
local terms energy: -156.520356
where:
bonds (distance) C4'-P energy: -27.581
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -22.703
tors. eta vs tors. theta energy: -48.485
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -541.837648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.837648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.145058 (E_RNA)
where:
Base-Base interactions energy: -400.935
where: short stacking energy: -156.312
Base-Backbone interact. energy: -0.579
local terms energy: -140.630944
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -45.180
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: 7
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -543.216921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.216921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.877401 (E_RNA)
where:
Base-Base interactions energy: -397.192
where: short stacking energy: -156.254
Base-Backbone interact. energy: -0.208
local terms energy: -146.477078
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -22.543
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -46.363
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: 9, replica: 9
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -484.410561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.410561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.397360 (E_RNA)
where:
Base-Base interactions energy: -363.908
where: short stacking energy: -132.358
Base-Backbone interact. energy: 0.434
local terms energy: -121.922844
where:
bonds (distance) C4'-P energy: -17.391
bonds (distance) P-C4' energy: -19.741
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -16.431
tors. eta vs tors. theta energy: -37.186
Dist. restrs. and SS energy: 0.987 (S_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: 241
Temperature: 1.350000
Total energy: -432.739234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.739234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.232054 (E_RNA)
where:
Base-Base interactions energy: -316.543
where: short stacking energy: -117.179
Base-Backbone interact. energy: -0.314
local terms energy: -118.375105
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -25.466
flat angles P-C4'-P energy: -14.966
tors. eta vs tors. theta energy: -29.489
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -584.493971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.493971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.543100 (E_RNA)
where:
Base-Base interactions energy: -426.312
where: short stacking energy: -169.572
Base-Backbone interact. energy: -0.001
local terms energy: -158.230293
where:
bonds (distance) C4'-P energy: -24.620
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -50.891
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: 6
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -576.330912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.330912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.491558 (E_RNA)
where:
Base-Base interactions energy: -417.480
where: short stacking energy: -162.214
Base-Backbone interact. energy: -0.282
local terms energy: -159.673761
where:
bonds (distance) C4'-P energy: -26.576
bonds (distance) P-C4' energy: -24.879
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -49.969
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -571.291732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.291732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.623631 (E_RNA)
where:
Base-Base interactions energy: -406.058
where: short stacking energy: -159.765
Base-Backbone interact. energy: -0.001
local terms energy: -165.565022
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -47.438
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: 2
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -576.158872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.158872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.416970 (E_RNA)
where:
Base-Base interactions energy: -415.838
where: short stacking energy: -164.803
Base-Backbone interact. energy: -0.636
local terms energy: -159.943745
where:
bonds (distance) C4'-P energy: -31.157
bonds (distance) P-C4' energy: -25.573
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -23.905
tors. eta vs tors. theta energy: -49.022
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: 8
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -560.341314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.341314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.514274 (E_RNA)
where:
Base-Base interactions energy: -407.111
where: short stacking energy: -156.238
Base-Backbone interact. energy: -0.006
local terms energy: -153.397234
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -30.184
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -24.538
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -548.787739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.787739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.107463 (E_RNA)
where:
Base-Base interactions energy: -404.823
where: short stacking energy: -157.146
Base-Backbone interact. energy: -0.001
local terms energy: -144.283343
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -22.561
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -21.706
tors. eta vs tors. theta energy: -46.062
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: 7, replica: 7
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -542.528428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.528428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.989592 (E_RNA)
where:
Base-Base interactions energy: -409.893
where: short stacking energy: -162.972
Base-Backbone interact. energy: -0.001
local terms energy: -133.096034
where:
bonds (distance) C4'-P energy: -16.070
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -30.624
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -44.386
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: 8, replica: 3
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -534.286850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.286850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.314928 (E_RNA)
where:
Base-Base interactions energy: -393.301
where: short stacking energy: -151.636
Base-Backbone interact. energy: -0.003
local terms energy: -141.010371
where:
bonds (distance) C4'-P energy: -16.699
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -21.304
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -489.309863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.309863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.766860 (E_RNA)
where:
Base-Base interactions energy: -371.543
where: short stacking energy: -138.200
Base-Backbone interact. energy: 1.544
local terms energy: -119.767257
where:
bonds (distance) C4'-P energy: -23.775
bonds (distance) P-C4' energy: -20.335
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -13.080
tors. eta vs tors. theta energy: -32.595
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: 5
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -440.140367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.140367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.848853 (E_RNA)
where:
Base-Base interactions energy: -326.225
where: short stacking energy: -123.251
Base-Backbone interact. energy: -0.005
local terms energy: -116.618098
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -20.208
flat angles C4'-P-C4' energy: -29.262
flat angles P-C4'-P energy: -12.834
tors. eta vs tors. theta energy: -32.855
Dist. restrs. and SS energy: 2.708 (S_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: 243
Temperature: 0.900000
Total energy: -585.971518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.971518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.041775 (E_RNA)
where:
Base-Base interactions energy: -419.573
where: short stacking energy: -166.748
Base-Backbone interact. energy: -0.822
local terms energy: -165.647182
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -48.474
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: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -583.611279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.611279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.834953 (E_RNA)
where:
Base-Base interactions energy: -422.779
where: short stacking energy: -161.646
Base-Backbone interact. energy: -0.250
local terms energy: -160.806370
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -32.293
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -48.388
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: 3, replica: 6
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -584.628082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.133521 (E_RNA)
where:
Base-Base interactions energy: -422.623
where: short stacking energy: -166.195
Base-Backbone interact. energy: -0.001
local terms energy: -165.398049
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -23.913
tors. eta vs tors. theta energy: -49.555
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -568.646847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.646847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.066006 (E_RNA)
where:
Base-Base interactions energy: -419.195
where: short stacking energy: -168.245
Base-Backbone interact. energy: -0.001
local terms energy: -149.870009
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -25.261
tors. eta vs tors. theta energy: -48.976
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: 5, replica: 8
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -555.520039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.520039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.587958 (E_RNA)
where:
Base-Base interactions energy: -408.969
where: short stacking energy: -155.677
Base-Backbone interact. energy: -0.020
local terms energy: -146.599016
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -18.872
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -556.127599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.426721 (E_RNA)
where:
Base-Base interactions energy: -410.670
where: short stacking energy: -160.357
Base-Backbone interact. energy: -0.016
local terms energy: -145.814923
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -19.762
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -47.911
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -535.087600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.087600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.813689 (E_RNA)
where:
Base-Base interactions energy: -392.781
where: short stacking energy: -159.752
Base-Backbone interact. energy: -0.817
local terms energy: -142.214914
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.726 (S_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: 243
Temperature: 1.250000
Total energy: -525.992665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.992665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.237722 (E_RNA)
where:
Base-Base interactions energy: -392.489
where: short stacking energy: -152.777
Base-Backbone interact. energy: -0.018
local terms energy: -133.730543
where:
bonds (distance) C4'-P energy: -19.312
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -43.193
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: 9
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -477.808643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.808643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.153631 (E_RNA)
where:
Base-Base interactions energy: -353.114
where: short stacking energy: -134.481
Base-Backbone interact. energy: 0.739
local terms energy: -125.778425
where:
bonds (distance) C4'-P energy: -17.677
bonds (distance) P-C4' energy: -26.104
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -35.420
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: 10, replica: 5
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -413.087933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.087933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.917772 (E_RNA)
where:
Base-Base interactions energy: -297.104
where: short stacking energy: -102.700
Base-Backbone interact. energy: -0.834
local terms energy: -116.979829
where:
bonds (distance) C4'-P energy: -20.549
bonds (distance) P-C4' energy: -20.629
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -31.736
Dist. restrs. and SS energy: 1.830 (S_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: 244
Temperature: 0.900000
Total energy: -593.294388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.294388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.662059 (E_RNA)
where:
Base-Base interactions energy: -425.935
where: short stacking energy: -173.092
Base-Backbone interact. energy: -0.123
local terms energy: -167.604371
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -33.462
flat angles C4'-P-C4' energy: -34.710
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -50.272
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: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -569.109479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.109479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.223108 (E_RNA)
where:
Base-Base interactions energy: -415.990
where: short stacking energy: -158.028
Base-Backbone interact. energy: -0.009
local terms energy: -153.224301
where:
bonds (distance) C4'-P energy: -23.450
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -45.616
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: 2
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -587.486106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.486106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.120137 (E_RNA)
where:
Base-Base interactions energy: -419.565
where: short stacking energy: -172.064
Base-Backbone interact. energy: -0.702
local terms energy: -167.852690
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -50.491
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: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -569.348761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.348761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.610818 (E_RNA)
where:
Base-Base interactions energy: -416.665
where: short stacking energy: -165.063
Base-Backbone interact. energy: -0.707
local terms energy: -152.484405
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -32.103
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -50.087
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -560.279825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.279825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.215162 (E_RNA)
where:
Base-Base interactions energy: -405.876
where: short stacking energy: -164.454
Base-Backbone interact. energy: -0.125
local terms energy: -155.214765
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -27.254
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -49.191
Dist. restrs. and SS energy: 0.935 (S_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: 244
Temperature: 1.150000
Total energy: -551.597001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.597001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.082815 (E_RNA)
where:
Base-Base interactions energy: -397.913
where: short stacking energy: -154.620
Base-Backbone interact. energy: -0.011
local terms energy: -154.687755
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -27.185
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -45.527
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -538.209645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.209645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.827527 (E_RNA)
where:
Base-Base interactions energy: -400.167
where: short stacking energy: -158.846
Base-Backbone interact. energy: -0.139
local terms energy: -140.651208
where:
bonds (distance) C4'-P energy: -20.835
bonds (distance) P-C4' energy: -22.978
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -43.757
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -539.596152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.596152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.094239 (E_RNA)
where:
Base-Base interactions energy: -391.822
where: short stacking energy: -152.974
Base-Backbone interact. energy: -0.180
local terms energy: -148.092240
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -19.232
flat angles C4'-P-C4' energy: -33.333
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -49.786
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: 9
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -474.150700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.150700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.291370 (E_RNA)
where:
Base-Base interactions energy: -347.049
where: short stacking energy: -126.724
Base-Backbone interact. energy: 0.503
local terms energy: -129.745637
where:
bonds (distance) C4'-P energy: -22.173
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -24.047
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -35.358
Dist. restrs. and SS energy: 2.141 (S_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: 244
Temperature: 1.350000
Total energy: -432.295294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.295294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.675486 (E_RNA)
where:
Base-Base interactions energy: -327.065
where: short stacking energy: -125.124
Base-Backbone interact. energy: 2.642
local terms energy: -110.252266
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -21.803
flat angles C4'-P-C4' energy: -23.553
flat angles P-C4'-P energy: -13.352
tors. eta vs tors. theta energy: -30.172
Dist. restrs. and SS energy: 2.380 (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: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -593.552837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.552837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.885625 (E_RNA)
where:
Base-Base interactions energy: -424.551
where: short stacking energy: -166.271
Base-Backbone interact. energy: -0.005
local terms energy: -169.328925
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -50.952
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: 4
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -579.482152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.482152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.599213 (E_RNA)
where:
Base-Base interactions energy: -415.296
where: short stacking energy: -164.566
Base-Backbone interact. energy: -0.005
local terms energy: -164.298414
where:
bonds (distance) C4'-P energy: -30.726
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -50.835
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: 245
Temperature: 1.000000
Total energy: -576.180105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.180105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.677690 (E_RNA)
where:
Base-Base interactions energy: -414.999
where: short stacking energy: -165.525
Base-Backbone interact. energy: -0.002
local terms energy: -161.676785
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -26.883
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -48.160
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: 4, replica: 6
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -565.037465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.037465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.063016 (E_RNA)
where:
Base-Base interactions energy: -420.312
where: short stacking energy: -160.685
Base-Backbone interact. energy: -0.012
local terms energy: -145.359152
where:
bonds (distance) C4'-P energy: -30.405
bonds (distance) P-C4' energy: -18.376
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -46.409
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -556.231636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.231636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.364591 (E_RNA)
where:
Base-Base interactions energy: -406.784
where: short stacking energy: -160.533
Base-Backbone interact. energy: -0.283
local terms energy: -149.415739
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -20.104
tors. eta vs tors. theta energy: -45.259
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -546.524594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.524594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.749827 (E_RNA)
where:
Base-Base interactions energy: -394.929
where: short stacking energy: -151.553
Base-Backbone interact. energy: -0.003
local terms energy: -151.818625
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -26.323
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -45.617
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: 10
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -532.046328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.046328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.212649 (E_RNA)
where:
Base-Base interactions energy: -389.903
where: short stacking energy: -152.792
Base-Backbone interact. energy: -0.293
local terms energy: -142.163182
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -24.701
flat angles C4'-P-C4' energy: -26.122
flat angles P-C4'-P energy: -21.471
tors. eta vs tors. theta energy: -42.766
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -482.800275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.800275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.209823 (E_RNA)
where:
Base-Base interactions energy: -358.782
where: short stacking energy: -127.810
Base-Backbone interact. energy: 2.815
local terms energy: -130.243543
where:
bonds (distance) C4'-P energy: -29.399
bonds (distance) P-C4' energy: -19.010
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -31.614
Dist. restrs. and SS energy: 3.410 (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: 3
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -518.214672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.214672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.531805 (E_RNA)
where:
Base-Base interactions energy: -393.995
where: short stacking energy: -156.964
Base-Backbone interact. energy: -0.217
local terms energy: -124.320221
where:
bonds (distance) C4'-P energy: -18.297
bonds (distance) P-C4' energy: -22.146
flat angles C4'-P-C4' energy: -24.146
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -41.747
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: 10, replica: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -407.681863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.681863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.001496 (E_RNA)
where:
Base-Base interactions energy: -306.739
where: short stacking energy: -116.590
Base-Backbone interact. energy: -0.266
local terms energy: -102.996717
where:
bonds (distance) C4'-P energy: -19.585
bonds (distance) P-C4' energy: -18.025
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -11.581
tors. eta vs tors. theta energy: -24.300
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -589.440969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.440969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.515125 (E_RNA)
where:
Base-Base interactions energy: -426.181
where: short stacking energy: -165.755
Base-Backbone interact. energy: -0.001
local terms energy: -163.547811
where:
bonds (distance) C4'-P energy: -24.779
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -26.946
tors. eta vs tors. theta energy: -50.500
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -581.623227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.623227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.817209 (E_RNA)
where:
Base-Base interactions energy: -424.326
where: short stacking energy: -174.015
Base-Backbone interact. energy: -0.172
local terms energy: -157.319355
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -25.878
tors. eta vs tors. theta energy: -48.505
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: 3, replica: 2
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -574.056278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.056278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.178349 (E_RNA)
where:
Base-Base interactions energy: -413.408
where: short stacking energy: -161.645
Base-Backbone interact. energy: -0.158
local terms energy: -160.667800
where:
bonds (distance) C4'-P energy: -28.454
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -47.533
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -565.288667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.288667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.383365 (E_RNA)
where:
Base-Base interactions energy: -414.124
where: short stacking energy: -162.566
Base-Backbone interact. energy: -0.019
local terms energy: -151.241086
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -45.681
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -552.238887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.238887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.512610 (E_RNA)
where:
Base-Base interactions energy: -406.024
where: short stacking energy: -160.398
Base-Backbone interact. energy: -0.283
local terms energy: -146.205633
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -24.573
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: -45.274
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: 7
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -544.020069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.020069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.075277 (E_RNA)
where:
Base-Base interactions energy: -395.560
where: short stacking energy: -149.462
Base-Backbone interact. energy: -0.004
local terms energy: -148.511171
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -23.664
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -45.815
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -503.263131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.263131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.537001 (E_RNA)
where:
Base-Base interactions energy: -377.478
where: short stacking energy: -137.812
Base-Backbone interact. energy: 3.722
local terms energy: -129.781239
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -25.599
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -34.475
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -537.169847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.169847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.386586 (E_RNA)
where:
Base-Base interactions energy: -402.046
where: short stacking energy: -159.722
Base-Backbone interact. energy: -0.042
local terms energy: -135.298548
where:
bonds (distance) C4'-P energy: -20.687
bonds (distance) P-C4' energy: -22.332
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -46.436
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: 3
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -532.240735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.240735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.462894 (E_RNA)
where:
Base-Base interactions energy: -389.451
where: short stacking energy: -155.354
Base-Backbone interact. energy: -0.001
local terms energy: -143.488123
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -43.195
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -406.074461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.074461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.208069 (E_RNA)
where:
Base-Base interactions energy: -305.679
where: short stacking energy: -98.283
Base-Backbone interact. energy: 0.188
local terms energy: -102.716834
where:
bonds (distance) C4'-P energy: -27.740
bonds (distance) P-C4' energy: -15.382
flat angles C4'-P-C4' energy: -23.229
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -23.408
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -582.859600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.859600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.961992 (E_RNA)
where:
Base-Base interactions energy: -429.729
where: short stacking energy: -168.696
Base-Backbone interact. energy: -0.001
local terms energy: -154.829103
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -33.873
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -47.581
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -584.487595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.487595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.687049 (E_RNA)
where:
Base-Base interactions energy: -429.322
where: short stacking energy: -170.964
Base-Backbone interact. energy: -0.002
local terms energy: -155.362425
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -23.687
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -47.126
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: 4
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -570.940287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.940287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.213030 (E_RNA)
where:
Base-Base interactions energy: -407.369
where: short stacking energy: -160.695
Base-Backbone interact. energy: -0.043
local terms energy: -163.801392
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -34.662
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -45.245
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: 8
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -567.361324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.361324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.547877 (E_RNA)
where:
Base-Base interactions energy: -425.527
where: short stacking energy: -163.376
Base-Backbone interact. energy: 0.441
local terms energy: -142.461911
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -16.995
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -48.709
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: 6
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -554.338182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.338182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.500407 (E_RNA)
where:
Base-Base interactions energy: -404.548
where: short stacking energy: -157.509
Base-Backbone interact. energy: -0.189
local terms energy: -149.763949
where:
bonds (distance) C4'-P energy: -25.699
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -30.426
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -45.327
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: 7
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -559.002467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.002467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.709233 (E_RNA)
where:
Base-Base interactions energy: -402.872
where: short stacking energy: -154.369
Base-Backbone interact. energy: -0.063
local terms energy: -156.774402
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -22.628
tors. eta vs tors. theta energy: -46.441
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: 7, replica: 9
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -493.728251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.728251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.271508 (E_RNA)
where:
Base-Base interactions energy: -364.990
where: short stacking energy: -138.791
Base-Backbone interact. energy: -0.158
local terms energy: -130.123877
where:
bonds (distance) C4'-P energy: -22.806
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -25.059
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -35.097
Dist. restrs. and SS energy: 1.543 (S_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: 247
Temperature: 1.250000
Total energy: -535.406556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.406556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.279223 (E_RNA)
where:
Base-Base interactions energy: -391.055
where: short stacking energy: -157.227
Base-Backbone interact. energy: -0.002
local terms energy: -145.222532
where:
bonds (distance) C4'-P energy: -20.490
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -28.440
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -45.822
Dist. restrs. and SS energy: 0.873 (S_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: 247
Temperature: 1.300000
Total energy: -520.426573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.426573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.829943 (E_RNA)
where:
Base-Base interactions energy: -393.071
where: short stacking energy: -160.324
Base-Backbone interact. energy: -0.060
local terms energy: -135.202198
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -26.067
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.503 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -424.991718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.991718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.411020 (E_RNA)
where:
Base-Base interactions energy: -305.888
where: short stacking energy: -113.892
Base-Backbone interact. energy: -0.130
local terms energy: -120.392751
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -23.766
flat angles P-C4'-P energy: -10.470
tors. eta vs tors. theta energy: -29.210
Dist. restrs. and SS energy: 1.419 (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: 1
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -590.779992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.779992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.820345 (E_RNA)
where:
Base-Base interactions energy: -428.453
where: short stacking energy: -171.798
Base-Backbone interact. energy: -0.003
local terms energy: -162.364066
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -34.781
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -46.824
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -579.552226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.552226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.791724 (E_RNA)
where:
Base-Base interactions energy: -423.859
where: short stacking energy: -169.338
Base-Backbone interact. energy: -0.042
local terms energy: -155.891349
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -22.745
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -46.428
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: 8
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -592.982289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.982289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.099443 (E_RNA)
where:
Base-Base interactions energy: -423.545
where: short stacking energy: -167.304
Base-Backbone interact. energy: -0.043
local terms energy: -169.763264
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -31.737
flat angles C4'-P-C4' energy: -35.462
flat angles P-C4'-P energy: -27.071
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -570.521560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.349318 (E_RNA)
where:
Base-Base interactions energy: -410.545
where: short stacking energy: -164.744
Base-Backbone interact. energy: -0.020
local terms energy: -160.821307
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -27.284
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -50.287
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -560.001188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.001188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.543698 (E_RNA)
where:
Base-Base interactions energy: -405.006
where: short stacking energy: -155.370
Base-Backbone interact. energy: -0.328
local terms energy: -155.549391
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -33.022
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -554.314614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.314614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.998275 (E_RNA)
where:
Base-Base interactions energy: -405.089
where: short stacking energy: -163.655
Base-Backbone interact. energy: -0.560
local terms energy: -149.664357
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -22.799
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -50.033
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -533.524531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.524531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.770480 (E_RNA)
where:
Base-Base interactions energy: -388.469
where: short stacking energy: -149.196
Base-Backbone interact. energy: -0.043
local terms energy: -145.258826
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -41.893
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: 9
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -503.600214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.600214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.953621 (E_RNA)
where:
Base-Base interactions energy: -366.298
where: short stacking energy: -137.893
Base-Backbone interact. energy: 0.563
local terms energy: -138.218889
where:
bonds (distance) C4'-P energy: -21.700
bonds (distance) P-C4' energy: -28.122
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -19.761
tors. eta vs tors. theta energy: -36.391
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: 9, replica: 10
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -511.015876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.015876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.421084 (E_RNA)
where:
Base-Base interactions energy: -379.147
where: short stacking energy: -140.473
Base-Backbone interact. energy: -0.250
local terms energy: -132.708529
where:
bonds (distance) C4'-P energy: -20.819
bonds (distance) P-C4' energy: -21.701
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -41.482
Dist. restrs. and SS energy: 0.405 (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: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -416.884931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.884931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.835502 (E_RNA)
where:
Base-Base interactions energy: -307.711
where: short stacking energy: -109.644
Base-Backbone interact. energy: 1.039
local terms energy: -114.163730
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -21.410
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -30.576
Dist. restrs. and SS energy: 3.951 (S_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: 249
Temperature: 0.900000
Total energy: -598.026850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.165725 (E_RNA)
where:
Base-Base interactions energy: -429.968
where: short stacking energy: -174.302
Base-Backbone interact. energy: -0.577
local terms energy: -167.620457
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -35.548
flat angles P-C4'-P energy: -26.737
tors. eta vs tors. theta energy: -49.605
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: 8
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -585.594396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.594396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.992461 (E_RNA)
where:
Base-Base interactions energy: -422.725
where: short stacking energy: -165.415
Base-Backbone interact. energy: -0.467
local terms energy: -162.800027
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -26.681
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -49.690
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: 2
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -569.123542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.438299 (E_RNA)
where:
Base-Base interactions energy: -415.323
where: short stacking energy: -161.333
Base-Backbone interact. energy: -0.132
local terms energy: -153.983008
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -46.499
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: 7
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -560.730624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.730624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.916025 (E_RNA)
where:
Base-Base interactions energy: -411.835
where: short stacking energy: -158.408
Base-Backbone interact. energy: -0.251
local terms energy: -148.829221
where:
bonds (distance) C4'-P energy: -15.542
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -45.267
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: 4
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -551.955036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.955036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.026342 (E_RNA)
where:
Base-Base interactions energy: -400.465
where: short stacking energy: -157.407
Base-Backbone interact. energy: -0.293
local terms energy: -151.268320
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -45.931
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: 3
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -543.671767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.671767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.330201 (E_RNA)
where:
Base-Base interactions energy: -402.228
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.213
local terms energy: -141.888417
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -22.537
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -43.781
Dist. restrs. and SS energy: 0.658 (S_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: 249
Temperature: 1.200000
Total energy: -550.943772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.943772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.423049 (E_RNA)
where:
Base-Base interactions energy: -396.637
where: short stacking energy: -157.549
Base-Backbone interact. energy: -0.009
local terms energy: -159.316761
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -51.296
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.540 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -529.109400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.109400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.577087 (E_RNA)
where:
Base-Base interactions energy: -383.425
where: short stacking energy: -143.062
Base-Backbone interact. energy: -0.283
local terms energy: -145.869475
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -25.539
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -44.020
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: 9, replica: 9
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -500.709278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.709278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.223864 (E_RNA)
where:
Base-Base interactions energy: -374.109
where: short stacking energy: -144.408
Base-Backbone interact. energy: -0.522
local terms energy: -126.592909
where:
bonds (distance) C4'-P energy: -20.455
bonds (distance) P-C4' energy: -24.204
flat angles C4'-P-C4' energy: -26.268
flat angles P-C4'-P energy: -16.758
tors. eta vs tors. theta energy: -38.908
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: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -440.606885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.606885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.909452 (E_RNA)
where:
Base-Base interactions energy: -341.931
where: short stacking energy: -119.530
Base-Backbone interact. energy: -0.238
local terms energy: -100.740067
where:
bonds (distance) C4'-P energy: -15.756
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -19.776
flat angles P-C4'-P energy: -13.972
tors. eta vs tors. theta energy: -26.676
Dist. restrs. and SS energy: 2.303 (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: 1
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -596.383224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.383224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.561722 (E_RNA)
where:
Base-Base interactions energy: -433.684
where: short stacking energy: -173.732
Base-Backbone interact. energy: -0.001
local terms energy: -162.877435
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -22.084
flat angles C4'-P-C4' energy: -36.543
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -50.672
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: 8
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -582.344554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.344554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.676468 (E_RNA)
where:
Base-Base interactions energy: -425.851
where: short stacking energy: -169.815
Base-Backbone interact. energy: -0.157
local terms energy: -156.805601
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -28.382
tors. eta vs tors. theta energy: -50.145
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -580.697327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.697327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.749847 (E_RNA)
where:
Base-Base interactions energy: -419.552
where: short stacking energy: -165.644
Base-Backbone interact. energy: -0.117
local terms energy: -161.081095
where:
bonds (distance) C4'-P energy: -24.817
bonds (distance) P-C4' energy: -34.950
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -46.065
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -555.726569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.726569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.827410 (E_RNA)
where:
Base-Base interactions energy: -408.282
where: short stacking energy: -155.105
Base-Backbone interact. energy: -0.240
local terms energy: -147.305366
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -27.051
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -23.693
tors. eta vs tors. theta energy: -43.685
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -562.204216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.204216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.289310 (E_RNA)
where:
Base-Base interactions energy: -406.396
where: short stacking energy: -160.252
Base-Backbone interact. energy: -0.002
local terms energy: -155.890729
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -45.757
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: 6, replica: 3
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -538.108300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.108300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.293232 (E_RNA)
where:
Base-Base interactions energy: -397.577
where: short stacking energy: -148.429
Base-Backbone interact. energy: -0.009
local terms energy: -141.630299
where:
bonds (distance) C4'-P energy: -18.061
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -43.063
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -548.166191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.166191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.820051 (E_RNA)
where:
Base-Base interactions energy: -402.144
where: short stacking energy: -159.695
Base-Backbone interact. energy: -0.167
local terms energy: -146.508936
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -31.275
flat angles C4'-P-C4' energy: -26.621
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -45.466
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: 8, replica: 10
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -526.191506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.191506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.822141 (E_RNA)
where:
Base-Base interactions energy: -383.901
where: short stacking energy: -141.755
Base-Backbone interact. energy: -0.035
local terms energy: -142.885996
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -30.692
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -42.322
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: 9, replica: 5
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -444.627127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.627127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.761088 (E_RNA)
where:
Base-Base interactions energy: -314.844
where: short stacking energy: -123.171
Base-Backbone interact. energy: -1.318
local terms energy: -133.599247
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -25.577
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -31.305
Dist. restrs. and SS energy: 5.134 (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: 9
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -462.840810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.840810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.937895 (E_RNA)
where:
Base-Base interactions energy: -335.979
where: short stacking energy: -125.399
Base-Backbone interact. energy: -1.669
local terms energy: -129.290104
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -28.107
Dist. restrs. and SS energy: 4.097 (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: 1
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -588.144411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.144411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.519135 (E_RNA)
where:
Base-Base interactions energy: -420.407
where: short stacking energy: -159.922
Base-Backbone interact. energy: -0.047
local terms energy: -168.065472
where:
bonds (distance) C4'-P energy: -29.245
bonds (distance) P-C4' energy: -31.504
flat angles C4'-P-C4' energy: -32.080
flat angles P-C4'-P energy: -29.444
tors. eta vs tors. theta energy: -45.792
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: 2, replica: 2
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -583.012748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.012748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.064575 (E_RNA)
where:
Base-Base interactions energy: -419.106
where: short stacking energy: -168.208
Base-Backbone interact. energy: -0.722
local terms energy: -163.236397
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -28.220
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -47.688
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: 8
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -578.527398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.527398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.668772 (E_RNA)
where:
Base-Base interactions energy: -419.871
where: short stacking energy: -164.745
Base-Backbone interact. energy: -0.001
local terms energy: -158.796836
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -32.805
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -48.024
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: 4
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -565.535497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.535497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.803516 (E_RNA)
where:
Base-Base interactions energy: -411.274
where: short stacking energy: -159.276
Base-Backbone interact. energy: -0.003
local terms energy: -154.527265
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -45.664
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: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -553.865370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.865370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.996006 (E_RNA)
where:
Base-Base interactions energy: -409.568
where: short stacking energy: -161.589
Base-Backbone interact. energy: -0.003
local terms energy: -144.424495
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -21.917
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -44.327
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: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -562.000221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.000221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.441962 (E_RNA)
where:
Base-Base interactions energy: -411.972
where: short stacking energy: -161.807
Base-Backbone interact. energy: -0.068
local terms energy: -150.402227
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -27.608
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -46.484
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: 7, replica: 6
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -553.027538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.027538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.249060 (E_RNA)
where:
Base-Base interactions energy: -408.329
where: short stacking energy: -159.838
Base-Backbone interact. energy: -0.002
local terms energy: -144.918031
where:
bonds (distance) C4'-P energy: -22.643
bonds (distance) P-C4' energy: -24.232
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -47.331
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: 8, replica: 10
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -525.271960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.271960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.624046 (E_RNA)
where:
Base-Base interactions energy: -388.717
where: short stacking energy: -148.103
Base-Backbone interact. energy: -0.196
local terms energy: -136.711677
where:
bonds (distance) C4'-P energy: -14.274
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -17.523
tors. eta vs tors. theta energy: -44.018
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: 5
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -448.945888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.741526 (E_RNA)
where:
Base-Base interactions energy: -323.780
where: short stacking energy: -117.543
Base-Backbone interact. energy: 0.421
local terms energy: -126.382256
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -25.928
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -29.143
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: 10, replica: 9
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -472.863297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.863297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.299520 (E_RNA)
where:
Base-Base interactions energy: -345.605
where: short stacking energy: -126.917
Base-Backbone interact. energy: -0.917
local terms energy: -127.777614
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -15.027
tors. eta vs tors. theta energy: -33.783
Dist. restrs. and SS energy: 1.436 (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: 1
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -588.188218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.188218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.582391 (E_RNA)
where:
Base-Base interactions energy: -422.815
where: short stacking energy: -166.909
Base-Backbone interact. energy: -0.002
local terms energy: -165.765250
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -32.542
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -48.349
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: 2, replica: 2
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -590.733066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.733066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.901422 (E_RNA)
where:
Base-Base interactions energy: -429.065
where: short stacking energy: -172.071
Base-Backbone interact. energy: -0.083
local terms energy: -161.753722
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -34.431
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -48.602
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: 8
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -559.624404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.624404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.892775 (E_RNA)
where:
Base-Base interactions energy: -412.568
where: short stacking energy: -162.638
Base-Backbone interact. energy: -0.001
local terms energy: -147.323623
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -24.530
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -47.427
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: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -563.687465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.687465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.041236 (E_RNA)
where:
Base-Base interactions energy: -401.462
where: short stacking energy: -155.712
Base-Backbone interact. energy: -0.006
local terms energy: -162.573061
where:
bonds (distance) C4'-P energy: -32.253
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -47.935
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: 5, replica: 3
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -554.648506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.648506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.703101 (E_RNA)
where:
Base-Base interactions energy: -405.502
where: short stacking energy: -155.845
Base-Backbone interact. energy: -0.005
local terms energy: -149.195591
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -20.815
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -46.008
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -558.602650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.602650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.844774 (E_RNA)
where:
Base-Base interactions energy: -409.911
where: short stacking energy: -157.405
Base-Backbone interact. energy: -0.009
local terms energy: -148.925389
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -45.537
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: 10
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -538.056965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.056965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.439389 (E_RNA)
where:
Base-Base interactions energy: -394.624
where: short stacking energy: -148.478
Base-Backbone interact. energy: -0.290
local terms energy: -143.798778
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -33.707
flat angles P-C4'-P energy: -22.626
tors. eta vs tors. theta energy: -45.407
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -519.406679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.406679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.859165 (E_RNA)
where:
Base-Base interactions energy: -389.094
where: short stacking energy: -154.765
Base-Backbone interact. energy: -0.000
local terms energy: -130.764366
where:
bonds (distance) C4'-P energy: -15.510
bonds (distance) P-C4' energy: -23.775
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -45.703
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: 9, replica: 9
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -468.875260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.875260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.920537 (E_RNA)
where:
Base-Base interactions energy: -352.381
where: short stacking energy: -129.264
Base-Backbone interact. energy: 3.653
local terms energy: -121.192532
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -23.216
flat angles C4'-P-C4' energy: -26.532
flat angles P-C4'-P energy: -17.350
tors. eta vs tors. theta energy: -31.491
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -429.341080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.341080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.481868 (E_RNA)
where:
Base-Base interactions energy: -323.184
where: short stacking energy: -117.581
Base-Backbone interact. energy: -0.197
local terms energy: -108.100716
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -28.066
flat angles P-C4'-P energy: -10.214
tors. eta vs tors. theta energy: -26.587
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -592.036311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.036311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.457917 (E_RNA)
where:
Base-Base interactions energy: -430.751
where: short stacking energy: -169.316
Base-Backbone interact. energy: -0.010
local terms energy: -161.697047
where:
bonds (distance) C4'-P energy: -29.274
bonds (distance) P-C4' energy: -23.571
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -50.242
Dist. restrs. and SS energy: 0.422 (S_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: 253
Temperature: 0.950000
Total energy: -572.399910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.399910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.664062 (E_RNA)
where:
Base-Base interactions energy: -423.034
where: short stacking energy: -163.446
Base-Backbone interact. energy: -0.269
local terms energy: -149.872632
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -26.814
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -44.974
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -583.020462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.020462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.334368 (E_RNA)
where:
Base-Base interactions energy: -419.807
where: short stacking energy: -168.880
Base-Backbone interact. energy: -0.247
local terms energy: -163.281016
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -49.624
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -565.225610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.225610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.420739 (E_RNA)
where:
Base-Base interactions energy: -413.489
where: short stacking energy: -160.442
Base-Backbone interact. energy: -0.672
local terms energy: -151.259908
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -47.986
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: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -551.536237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.536237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.856053 (E_RNA)
where:
Base-Base interactions energy: -398.101
where: short stacking energy: -155.350
Base-Backbone interact. energy: -0.002
local terms energy: -154.124298
where:
bonds (distance) C4'-P energy: -32.257
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -24.093
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -46.679
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -554.183055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.183055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.383570 (E_RNA)
where:
Base-Base interactions energy: -401.786
where: short stacking energy: -149.832
Base-Backbone interact. energy: -0.107
local terms energy: -152.490333
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -30.177
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -24.199
tors. eta vs tors. theta energy: -45.802
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: 10
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -526.793617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.793617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.165248 (E_RNA)
where:
Base-Base interactions energy: -387.550
where: short stacking energy: -147.324
Base-Backbone interact. energy: -0.948
local terms energy: -139.640964
where:
bonds (distance) C4'-P energy: -23.492
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -41.788
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -519.115634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.115634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.265792 (E_RNA)
where:
Base-Base interactions energy: -388.928
where: short stacking energy: -153.157
Base-Backbone interact. energy: -0.257
local terms energy: -130.080483
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -17.764
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -44.290
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: 9, replica: 9
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -482.829757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.829757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.032500 (E_RNA)
where:
Base-Base interactions energy: -354.717
where: short stacking energy: -130.237
Base-Backbone interact. energy: -1.181
local terms energy: -128.135106
where:
bonds (distance) C4'-P energy: -25.155
bonds (distance) P-C4' energy: -25.213
flat angles C4'-P-C4' energy: -24.881
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -33.410
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: 10, replica: 5
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -427.595429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.595429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.548930 (E_RNA)
where:
Base-Base interactions energy: -321.586
where: short stacking energy: -107.170
Base-Backbone interact. energy: -1.066
local terms energy: -106.955107
where:
bonds (distance) C4'-P energy: -18.329
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -27.278
flat angles P-C4'-P energy: -9.995
tors. eta vs tors. theta energy: -29.811
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -583.976443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.976443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.369624 (E_RNA)
where:
Base-Base interactions energy: -430.096
where: short stacking energy: -165.558
Base-Backbone interact. energy: -0.132
local terms energy: -155.087878
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -46.322
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -574.031185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.031185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.506515 (E_RNA)
where:
Base-Base interactions energy: -416.781
where: short stacking energy: -164.547
Base-Backbone interact. energy: -0.069
local terms energy: -158.278087
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -22.598
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -569.754193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.754193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.938550 (E_RNA)
where:
Base-Base interactions energy: -408.886
where: short stacking energy: -160.198
Base-Backbone interact. energy: -0.245
local terms energy: -160.807645
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -24.250
tors. eta vs tors. theta energy: -49.299
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: 254
Temperature: 1.050000
Total energy: -577.653577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.653577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.805382 (E_RNA)
where:
Base-Base interactions energy: -420.675
where: short stacking energy: -168.912
Base-Backbone interact. energy: -0.030
local terms energy: -157.100745
where:
bonds (distance) C4'-P energy: -22.734
bonds (distance) P-C4' energy: -30.747
flat angles C4'-P-C4' energy: -31.957
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -51.260
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: 5, replica: 7
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -563.699626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.699626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.751346 (E_RNA)
where:
Base-Base interactions energy: -408.258
where: short stacking energy: -156.579
Base-Backbone interact. energy: -0.056
local terms energy: -155.437956
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -20.531
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -25.421
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -544.242649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.242649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.513230 (E_RNA)
where:
Base-Base interactions energy: -403.596
where: short stacking energy: -157.454
Base-Backbone interact. energy: -0.191
local terms energy: -140.726112
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -25.056
flat angles C4'-P-C4' energy: -26.867
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -45.716
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: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -535.833762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.833762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.035999 (E_RNA)
where:
Base-Base interactions energy: -394.553
where: short stacking energy: -151.731
Base-Backbone interact. energy: -0.610
local terms energy: -140.873373
where:
bonds (distance) C4'-P energy: -19.978
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -33.088
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -43.659
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: 8, replica: 10
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -530.790647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.790647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.017262 (E_RNA)
where:
Base-Base interactions energy: -386.714
where: short stacking energy: -152.985
Base-Backbone interact. energy: -0.156
local terms energy: -144.279680
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -25.890
flat angles P-C4'-P energy: -15.578
tors. eta vs tors. theta energy: -47.637
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -452.654460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.654460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.315260 (E_RNA)
where:
Base-Base interactions energy: -335.437
where: short stacking energy: -122.602
Base-Backbone interact. energy: 2.477
local terms energy: -122.355724
where:
bonds (distance) C4'-P energy: -19.033
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -16.740
tors. eta vs tors. theta energy: -32.434
Dist. restrs. and SS energy: 2.661 (S_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: 254
Temperature: 1.350000
Total energy: -449.523102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.523102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.475729 (E_RNA)
where:
Base-Base interactions energy: -331.130
where: short stacking energy: -123.576
Base-Backbone interact. energy: 0.892
local terms energy: -120.237621
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -20.591
flat angles P-C4'-P energy: -14.149
tors. eta vs tors. theta energy: -34.490
Dist. restrs. and SS energy: 0.953 (S_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: 255
Temperature: 0.900000
Total energy: -583.860723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.860723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.172599 (E_RNA)
where:
Base-Base interactions energy: -419.361
where: short stacking energy: -159.771
Base-Backbone interact. energy: -0.696
local terms energy: -164.159580
where:
bonds (distance) C4'-P energy: -28.863
bonds (distance) P-C4' energy: -30.478
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -587.043727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.043727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.345794 (E_RNA)
where:
Base-Base interactions energy: -426.749
where: short stacking energy: -169.869
Base-Backbone interact. energy: -0.569
local terms energy: -160.916053
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -25.405
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -48.122
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -568.785101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.785101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.973785 (E_RNA)
where:
Base-Base interactions energy: -414.873
where: short stacking energy: -157.698
Base-Backbone interact. energy: 0.734
local terms energy: -154.834590
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -30.076
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -47.108
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: 7
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -558.249397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.249397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.359259 (E_RNA)
where:
Base-Base interactions energy: -405.384
where: short stacking energy: -159.959
Base-Backbone interact. energy: 0.056
local terms energy: -153.031678
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -46.838
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: 5, replica: 4
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -560.222822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.222822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.487046 (E_RNA)
where:
Base-Base interactions energy: -403.400
where: short stacking energy: -158.088
Base-Backbone interact. energy: -0.010
local terms energy: -157.229579
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.264 (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: 255
Temperature: 1.150000
Total energy: -552.151258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.151258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.672436 (E_RNA)
where:
Base-Base interactions energy: -404.659
where: short stacking energy: -162.065
Base-Backbone interact. energy: -0.240
local terms energy: -147.772507
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -48.759
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: 3
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -532.921268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.921268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.481701 (E_RNA)
where:
Base-Base interactions energy: -394.119
where: short stacking energy: -157.724
Base-Backbone interact. energy: 2.131
local terms energy: -143.554491
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -30.911
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -43.775
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -537.912184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.912184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.731650 (E_RNA)
where:
Base-Base interactions energy: -401.486
where: short stacking energy: -152.205
Base-Backbone interact. energy: -0.169
local terms energy: -137.870666
where:
bonds (distance) C4'-P energy: -23.245
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -23.005
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -43.514
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -430.345210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.345210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.041684 (E_RNA)
where:
Base-Base interactions energy: -319.241
where: short stacking energy: -121.563
Base-Backbone interact. energy: -1.246
local terms energy: -112.554756
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -22.668
flat angles P-C4'-P energy: -12.666
tors. eta vs tors. theta energy: -33.518
Dist. restrs. and SS energy: 2.696 (S_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: 255
Temperature: 1.350000
Total energy: -463.485226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.485226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.422174 (E_RNA)
where:
Base-Base interactions energy: -345.719
where: short stacking energy: -129.472
Base-Backbone interact. energy: 6.733
local terms energy: -125.435554
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -24.522
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -35.962
Dist. restrs. and SS energy: 0.937 (S_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: 256
Temperature: 0.900000
Total energy: -591.949129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.949129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.423383 (E_RNA)
where:
Base-Base interactions energy: -423.236
where: short stacking energy: -169.792
Base-Backbone interact. energy: -0.038
local terms energy: -169.148899
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -31.081
flat angles C4'-P-C4' energy: -35.797
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -50.151
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: 2, replica: 8
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -580.591944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.591944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.962649 (E_RNA)
where:
Base-Base interactions energy: -419.022
where: short stacking energy: -169.778
Base-Backbone interact. energy: -0.001
local terms energy: -161.940133
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -28.711
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -50.766
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: 3, replica: 7
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -574.871293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.871293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.118994 (E_RNA)
where:
Base-Base interactions energy: -418.844
where: short stacking energy: -165.686
Base-Backbone interact. energy: -0.002
local terms energy: -156.272758
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -25.012
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -46.895
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: 4, replica: 1
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -567.961653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.961653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.155076 (E_RNA)
where:
Base-Base interactions energy: -420.637
where: short stacking energy: -170.403
Base-Backbone interact. energy: -0.414
local terms energy: -147.104457
where:
bonds (distance) C4'-P energy: -24.672
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -16.722
tors. eta vs tors. theta energy: -48.658
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: 6
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -561.000428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.236594 (E_RNA)
where:
Base-Base interactions energy: -411.250
where: short stacking energy: -160.004
Base-Backbone interact. energy: 0.032
local terms energy: -150.018511
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -32.422
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -47.867
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: 4
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -560.235510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.235510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.318466 (E_RNA)
where:
Base-Base interactions energy: -403.873
where: short stacking energy: -155.317
Base-Backbone interact. energy: -0.537
local terms energy: -155.907782
where:
bonds (distance) C4'-P energy: -28.810
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -547.895923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.895923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.966590 (E_RNA)
where:
Base-Base interactions energy: -402.068
where: short stacking energy: -150.019
Base-Backbone interact. energy: -0.076
local terms energy: -145.821730
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -43.322
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: 8, replica: 3
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -519.101047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.101047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.223140 (E_RNA)
where:
Base-Base interactions energy: -402.787
where: short stacking energy: -159.505
Base-Backbone interact. energy: -0.004
local terms energy: -117.318487
where:
bonds (distance) C4'-P energy: -12.550
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -26.976
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -38.109
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -482.820540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.820540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.237956 (E_RNA)
where:
Base-Base interactions energy: -355.846
where: short stacking energy: -134.486
Base-Backbone interact. energy: 0.906
local terms energy: -129.298080
where:
bonds (distance) C4'-P energy: -24.819
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -11.705
tors. eta vs tors. theta energy: -32.719
Dist. restrs. and SS energy: 1.417 (S_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: 256
Temperature: 1.350000
Total energy: -437.913624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.913624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.185230 (E_RNA)
where:
Base-Base interactions energy: -326.461
where: short stacking energy: -111.772
Base-Backbone interact. energy: 2.289
local terms energy: -117.013025
where:
bonds (distance) C4'-P energy: -18.985
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -12.261
tors. eta vs tors. theta energy: -30.940
Dist. restrs. and SS energy: 3.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -598.045836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.045836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.529927 (E_RNA)
where:
Base-Base interactions energy: -427.189
where: short stacking energy: -168.736
Base-Backbone interact. energy: -0.000
local terms energy: -171.340988
where:
bonds (distance) C4'-P energy: -27.434
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -29.037
tors. eta vs tors. theta energy: -49.903
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -588.196230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.464075 (E_RNA)
where:
Base-Base interactions energy: -418.842
where: short stacking energy: -161.281
Base-Backbone interact. energy: -0.001
local terms energy: -169.621072
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -50.986
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: 3, replica: 8
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -586.202542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.202542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.387847 (E_RNA)
where:
Base-Base interactions energy: -418.510
where: short stacking energy: -165.865
Base-Backbone interact. energy: -0.002
local terms energy: -167.875927
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -48.944
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: 6
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -550.597165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.597165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.989126 (E_RNA)
where:
Base-Base interactions energy: -405.729
where: short stacking energy: -155.046
Base-Backbone interact. energy: -0.194
local terms energy: -145.066572
where:
bonds (distance) C4'-P energy: -19.011
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -45.774
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: 5, replica: 1
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -550.529646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.529646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.881348 (E_RNA)
where:
Base-Base interactions energy: -405.963
where: short stacking energy: -159.368
Base-Backbone interact. energy: -0.003
local terms energy: -144.915327
where:
bonds (distance) C4'-P energy: -19.992
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -31.901
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -47.106
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: 4
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -556.337609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.337609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.471197 (E_RNA)
where:
Base-Base interactions energy: -396.653
where: short stacking energy: -152.901
Base-Backbone interact. energy: -0.004
local terms energy: -159.814932
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -47.956
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: 7, replica: 10
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -546.529076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.529076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.650074 (E_RNA)
where:
Base-Base interactions energy: -404.133
where: short stacking energy: -163.897
Base-Backbone interact. energy: -0.244
local terms energy: -142.731219
where:
bonds (distance) C4'-P energy: -25.960
bonds (distance) P-C4' energy: -25.364
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -21.056
tors. eta vs tors. theta energy: -43.202
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -530.351276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.351276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.927482 (E_RNA)
where:
Base-Base interactions energy: -390.214
where: short stacking energy: -150.013
Base-Backbone interact. energy: -0.034
local terms energy: -140.680020
where:
bonds (distance) C4'-P energy: -15.813
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -47.760
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: 9, replica: 9
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -478.983811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.983811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.591335 (E_RNA)
where:
Base-Base interactions energy: -360.355
where: short stacking energy: -137.819
Base-Backbone interact. energy: 0.516
local terms energy: -122.751488
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -20.460
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -16.057
tors. eta vs tors. theta energy: -32.046
Dist. restrs. and SS energy: 3.608 (S_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: 257
Temperature: 1.350000
Total energy: -460.169371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.169371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.917206 (E_RNA)
where:
Base-Base interactions energy: -336.892
where: short stacking energy: -125.609
Base-Backbone interact. energy: 3.300
local terms energy: -128.325656
where:
bonds (distance) C4'-P energy: -20.806
bonds (distance) P-C4' energy: -22.046
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -34.750
Dist. restrs. and SS energy: 1.748 (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: 258
Temperature: 0.900000
Total energy: -594.882142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.882142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.027970 (E_RNA)
where:
Base-Base interactions energy: -440.724
where: short stacking energy: -176.767
Base-Backbone interact. energy: -0.318
local terms energy: -153.985923
where:
bonds (distance) C4'-P energy: -24.799
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -22.692
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: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -578.135150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.135150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.252308 (E_RNA)
where:
Base-Base interactions energy: -416.203
where: short stacking energy: -160.428
Base-Backbone interact. energy: -0.001
local terms energy: -162.048386
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -33.652
flat angles P-C4'-P energy: -28.653
tors. eta vs tors. theta energy: -46.868
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: 258
Temperature: 1.000000
Total energy: -579.902301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.902301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.129885 (E_RNA)
where:
Base-Base interactions energy: -421.961
where: short stacking energy: -166.563
Base-Backbone interact. energy: -0.093
local terms energy: -158.075904
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -27.345
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -47.999
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -557.376007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.376007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.460479 (E_RNA)
where:
Base-Base interactions energy: -406.121
where: short stacking energy: -153.013
Base-Backbone interact. energy: -0.044
local terms energy: -152.004341
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -26.055
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -43.355
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -561.448222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.448222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.609890 (E_RNA)
where:
Base-Base interactions energy: -402.853
where: short stacking energy: -159.021
Base-Backbone interact. energy: -0.001
local terms energy: -158.755897
where:
bonds (distance) C4'-P energy: -30.591
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -26.563
tors. eta vs tors. theta energy: -45.914
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: 1
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -552.229190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.229190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.785406 (E_RNA)
where:
Base-Base interactions energy: -413.124
where: short stacking energy: -156.721
Base-Backbone interact. energy: -0.136
local terms energy: -139.524858
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -25.876
flat angles C4'-P-C4' energy: -27.700
flat angles P-C4'-P energy: -14.880
tors. eta vs tors. theta energy: -46.244
Dist. restrs. and SS energy: 0.556 (S_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: 258
Temperature: 1.200000
Total energy: -536.504078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.504078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.765290 (E_RNA)
where:
Base-Base interactions energy: -392.178
where: short stacking energy: -148.356
Base-Backbone interact. energy: -0.313
local terms energy: -144.274631
where:
bonds (distance) C4'-P energy: -14.814
bonds (distance) P-C4' energy: -35.007
flat angles C4'-P-C4' energy: -31.068
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -43.843
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: 10
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -531.846218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.846218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.076216 (E_RNA)
where:
Base-Base interactions energy: -401.894
where: short stacking energy: -155.959
Base-Backbone interact. energy: -0.004
local terms energy: -134.084858
where:
bonds (distance) C4'-P energy: -20.605
bonds (distance) P-C4' energy: -21.250
flat angles C4'-P-C4' energy: -27.003
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -42.545
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.906 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -450.327542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.327542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.034036 (E_RNA)
where:
Base-Base interactions energy: -339.764
where: short stacking energy: -118.831
Base-Backbone interact. energy: -0.205
local terms energy: -111.065088
where:
bonds (distance) C4'-P energy: -22.219
bonds (distance) P-C4' energy: -23.750
flat angles C4'-P-C4' energy: -19.457
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -27.593
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: 9
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -467.083197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.083197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.708504 (E_RNA)
where:
Base-Base interactions energy: -336.088
where: short stacking energy: -118.659
Base-Backbone interact. energy: 1.802
local terms energy: -133.422744
where:
bonds (distance) C4'-P energy: -22.917
bonds (distance) P-C4' energy: -26.437
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -33.835
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: 1, replica: 7
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -602.673780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.673780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.805497 (E_RNA)
where:
Base-Base interactions energy: -429.969
where: short stacking energy: -176.485
Base-Backbone interact. energy: -0.043
local terms energy: -173.180653
where:
bonds (distance) C4'-P energy: -28.423
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -36.020
flat angles P-C4'-P energy: -26.659
tors. eta vs tors. theta energy: -50.548
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -579.477423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.477423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.950169 (E_RNA)
where:
Base-Base interactions energy: -416.886
where: short stacking energy: -167.576
Base-Backbone interact. energy: -0.014
local terms energy: -163.050597
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -32.006
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -50.832
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: 2
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -572.612596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.612596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.032914 (E_RNA)
where:
Base-Base interactions energy: -406.362
where: short stacking energy: -152.931
Base-Backbone interact. energy: -0.002
local terms energy: -166.668023
where:
bonds (distance) C4'-P energy: -32.351
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -47.191
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: 4
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -571.979659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.979659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.515796 (E_RNA)
where:
Base-Base interactions energy: -416.014
where: short stacking energy: -164.146
Base-Backbone interact. energy: -0.001
local terms energy: -156.501341
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -43.964
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: 6
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -550.892328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.892328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.112273 (E_RNA)
where:
Base-Base interactions energy: -399.798
where: short stacking energy: -151.590
Base-Backbone interact. energy: 0.056
local terms energy: -151.370299
where:
bonds (distance) C4'-P energy: -29.184
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -42.053
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: 1
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -559.969444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.969444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.285619 (E_RNA)
where:
Base-Base interactions energy: -401.457
where: short stacking energy: -159.268
Base-Backbone interact. energy: -0.001
local terms energy: -158.826952
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -50.544
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: 3
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -539.759690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.759690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.176235 (E_RNA)
where:
Base-Base interactions energy: -393.975
where: short stacking energy: -151.721
Base-Backbone interact. energy: -0.009
local terms energy: -146.191771
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -25.043
flat angles C4'-P-C4' energy: -32.632
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -46.967
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: 8, replica: 10
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -530.491461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.491461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.842220 (E_RNA)
where:
Base-Base interactions energy: -397.986
where: short stacking energy: -154.650
Base-Backbone interact. energy: -0.015
local terms energy: -132.841640
where:
bonds (distance) C4'-P energy: -19.457
bonds (distance) P-C4' energy: -20.981
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -17.349
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -444.089812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.089812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.112368 (E_RNA)
where:
Base-Base interactions energy: -334.487
where: short stacking energy: -119.498
Base-Backbone interact. energy: -0.968
local terms energy: -110.823383
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -26.883
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -466.923284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.923284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.514592 (E_RNA)
where:
Base-Base interactions energy: -343.693
where: short stacking energy: -133.766
Base-Backbone interact. energy: 1.045
local terms energy: -128.867040
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -18.068
tors. eta vs tors. theta energy: -33.050
Dist. restrs. and SS energy: 4.591 (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: 7
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -593.835598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.835598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.963557 (E_RNA)
where:
Base-Base interactions energy: -436.970
where: short stacking energy: -170.872
Base-Backbone interact. energy: -0.043
local terms energy: -156.951478
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -49.134
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: 260
Temperature: 0.950000
Total energy: -580.359568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.359568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.663295 (E_RNA)
where:
Base-Base interactions energy: -411.158
where: short stacking energy: -163.981
Base-Backbone interact. energy: -0.123
local terms energy: -169.382243
where:
bonds (distance) C4'-P energy: -35.404
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -48.995
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: 2
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -578.950881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.950881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.052499 (E_RNA)
where:
Base-Base interactions energy: -419.841
where: short stacking energy: -163.849
Base-Backbone interact. energy: -0.160
local terms energy: -159.343814
where:
bonds (distance) C4'-P energy: -22.314
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -32.639
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -49.476
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -578.898090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.898090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.394063 (E_RNA)
where:
Base-Base interactions energy: -421.333
where: short stacking energy: -164.277
Base-Backbone interact. energy: -0.157
local terms energy: -157.904468
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -46.984
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: 5, replica: 1
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -566.223390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.223390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.641141 (E_RNA)
where:
Base-Base interactions energy: -405.965
where: short stacking energy: -160.204
Base-Backbone interact. energy: -0.055
local terms energy: -160.620883
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -34.861
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -47.494
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: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -544.831711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.831711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.310412 (E_RNA)
where:
Base-Base interactions energy: -388.676
where: short stacking energy: -147.962
Base-Backbone interact. energy: -0.166
local terms energy: -156.468712
where:
bonds (distance) C4'-P energy: -24.591
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -43.569
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: 7, replica: 10
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -529.592703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.592703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.802936 (E_RNA)
where:
Base-Base interactions energy: -389.151
where: short stacking energy: -147.329
Base-Backbone interact. energy: 0.558
local terms energy: -141.797340
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -20.829
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -43.647
Dist. restrs. and SS energy: 0.210 (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: 3
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -531.037715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.037715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.609323 (E_RNA)
where:
Base-Base interactions energy: -392.634
where: short stacking energy: -156.033
Base-Backbone interact. energy: -0.135
local terms energy: -138.840548
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -26.917
flat angles P-C4'-P energy: -16.181
tors. eta vs tors. theta energy: -44.331
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: 9, replica: 9
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -481.765078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.765078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.348197 (E_RNA)
where:
Base-Base interactions energy: -348.503
where: short stacking energy: -131.201
Base-Backbone interact. energy: -0.806
local terms energy: -134.038876
where:
bonds (distance) C4'-P energy: -16.741
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -38.949
Dist. restrs. and SS energy: 1.583 (S_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: 260
Temperature: 1.350000
Total energy: -417.128616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.128616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.486047 (E_RNA)
where:
Base-Base interactions energy: -310.226
where: short stacking energy: -116.151
Base-Backbone interact. energy: -0.493
local terms energy: -107.767030
where:
bonds (distance) C4'-P energy: -17.892
bonds (distance) P-C4' energy: -21.081
flat angles C4'-P-C4' energy: -23.301
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -28.440
Dist. restrs. and SS energy: 1.357 (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: 261
Temperature: 0.900000
Total energy: -585.121797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.121797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.148647 (E_RNA)
where:
Base-Base interactions energy: -422.609
where: short stacking energy: -160.045
Base-Backbone interact. energy: -0.049
local terms energy: -162.490552
where:
bonds (distance) C4'-P energy: -30.006
bonds (distance) P-C4' energy: -28.144
flat angles C4'-P-C4' energy: -34.450
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -47.909
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -581.725434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.725434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.022323 (E_RNA)
where:
Base-Base interactions energy: -411.132
where: short stacking energy: -166.935
Base-Backbone interact. energy: -0.576
local terms energy: -170.314261
where:
bonds (distance) C4'-P energy: -27.211
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -27.356
tors. eta vs tors. theta energy: -50.701
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: 3, replica: 8
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -575.544750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.544750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.843392 (E_RNA)
where:
Base-Base interactions energy: -421.609
where: short stacking energy: -166.164
Base-Backbone interact. energy: -0.072
local terms energy: -154.163115
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -33.137
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -49.155
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: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -569.917867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.917867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.202838 (E_RNA)
where:
Base-Base interactions energy: -415.087
where: short stacking energy: -160.217
Base-Backbone interact. energy: -0.000
local terms energy: -155.136289
where:
bonds (distance) C4'-P energy: -24.756
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -43.466
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -571.017851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.017851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.352391 (E_RNA)
where:
Base-Base interactions energy: -418.163
where: short stacking energy: -166.813
Base-Backbone interact. energy: -0.003
local terms energy: -153.239489
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -19.491
flat angles C4'-P-C4' energy: -35.816
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -49.436
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -554.444022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.678174 (E_RNA)
where:
Base-Base interactions energy: -405.544
where: short stacking energy: -159.467
Base-Backbone interact. energy: -0.011
local terms energy: -149.123328
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: -44.779
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: 261
Temperature: 1.200000
Total energy: -531.404875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.404875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.778771 (E_RNA)
where:
Base-Base interactions energy: -383.343
where: short stacking energy: -149.739
Base-Backbone interact. energy: -0.239
local terms energy: -150.000793
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -24.814
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -45.201
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -533.381235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.381235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.153250 (E_RNA)
where:
Base-Base interactions energy: -394.007
where: short stacking energy: -151.636
Base-Backbone interact. energy: -0.012
local terms energy: -140.134921
where:
bonds (distance) C4'-P energy: -22.352
bonds (distance) P-C4' energy: -23.414
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -24.328
tors. eta vs tors. theta energy: -41.373
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: 9, replica: 9
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -499.160086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.160086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.589383 (E_RNA)
where:
Base-Base interactions energy: -371.807
where: short stacking energy: -135.869
Base-Backbone interact. energy: -0.689
local terms energy: -127.093384
where:
bonds (distance) C4'-P energy: -16.477
bonds (distance) P-C4' energy: -24.727
flat angles C4'-P-C4' energy: -28.342
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -36.318
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: 10, replica: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -443.313272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.313272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.416811 (E_RNA)
where:
Base-Base interactions energy: -333.537
where: short stacking energy: -120.794
Base-Backbone interact. energy: 0.586
local terms energy: -111.466023
where:
bonds (distance) C4'-P energy: -18.666
bonds (distance) P-C4' energy: -22.266
flat angles C4'-P-C4' energy: -24.248
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -29.916
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -586.252103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.341441 (E_RNA)
where:
Base-Base interactions energy: -430.851
where: short stacking energy: -169.052
Base-Backbone interact. energy: -0.001
local terms energy: -155.489208
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -25.628
tors. eta vs tors. theta energy: -47.990
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: 7
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -585.241072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.380415 (E_RNA)
where:
Base-Base interactions energy: -426.105
where: short stacking energy: -169.072
Base-Backbone interact. energy: 2.303
local terms energy: -161.737580
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -575.831892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.831892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.034831 (E_RNA)
where:
Base-Base interactions energy: -417.838
where: short stacking energy: -163.686
Base-Backbone interact. energy: -0.088
local terms energy: -158.109621
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -50.980
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: 262
Temperature: 1.050000
Total energy: -560.958172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.958172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.268854 (E_RNA)
where:
Base-Base interactions energy: -414.483
where: short stacking energy: -162.538
Base-Backbone interact. energy: -0.163
local terms energy: -146.623010
where:
bonds (distance) C4'-P energy: -17.356
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -45.705
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: 5, replica: 6
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -558.518593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.518593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.902331 (E_RNA)
where:
Base-Base interactions energy: -407.162
where: short stacking energy: -158.555
Base-Backbone interact. energy: -0.080
local terms energy: -151.661036
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -44.133
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: 4
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -560.171741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.171741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.407671 (E_RNA)
where:
Base-Base interactions energy: -408.687
where: short stacking energy: -157.093
Base-Backbone interact. energy: -0.002
local terms energy: -153.198554
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -44.203
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -544.918425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.918425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.397402 (E_RNA)
where:
Base-Base interactions energy: -402.188
where: short stacking energy: -151.922
Base-Backbone interact. energy: -0.064
local terms energy: -143.145015
where:
bonds (distance) C4'-P energy: -20.887
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -29.339
flat angles P-C4'-P energy: -22.686
tors. eta vs tors. theta energy: -42.088
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: 8, replica: 10
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -533.463823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.463823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.713349 (E_RNA)
where:
Base-Base interactions energy: -387.943
where: short stacking energy: -147.704
Base-Backbone interact. energy: -0.634
local terms energy: -145.136952
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -19.575
tors. eta vs tors. theta energy: -48.161
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: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -437.675434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.675434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.805090 (E_RNA)
where:
Base-Base interactions energy: -320.546
where: short stacking energy: -112.837
Base-Backbone interact. energy: 0.094
local terms energy: -122.544403
where:
bonds (distance) C4'-P energy: -23.200
bonds (distance) P-C4' energy: -20.687
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -32.116
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -497.243627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.243627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.740706 (E_RNA)
where:
Base-Base interactions energy: -371.333
where: short stacking energy: -140.496
Base-Backbone interact. energy: 0.708
local terms energy: -130.329126
where:
bonds (distance) C4'-P energy: -22.704
bonds (distance) P-C4' energy: -23.285
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -33.324
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.214 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -590.992593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.992593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.016320 (E_RNA)
where:
Base-Base interactions energy: -421.953
where: short stacking energy: -168.705
Base-Backbone interact. energy: -0.001
local terms energy: -169.061983
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -50.641
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -581.518897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.897137 (E_RNA)
where:
Base-Base interactions energy: -427.481
where: short stacking energy: -168.273
Base-Backbone interact. energy: -0.004
local terms energy: -154.936191
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -28.789
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -45.811
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -571.428924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.428924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.546090 (E_RNA)
where:
Base-Base interactions energy: -423.149
where: short stacking energy: -167.896
Base-Backbone interact. energy: -0.343
local terms energy: -148.612676
where:
bonds (distance) C4'-P energy: -15.152
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -48.016
Dist. restrs. and SS energy: 0.117 (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: 6
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -586.318298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.318298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.398059 (E_RNA)
where:
Base-Base interactions energy: -431.078
where: short stacking energy: -173.669
Base-Backbone interact. energy: -0.031
local terms energy: -155.288649
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -50.930
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -562.209545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.209545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.494641 (E_RNA)
where:
Base-Base interactions energy: -411.671
where: short stacking energy: -161.319
Base-Backbone interact. energy: -0.158
local terms energy: -150.665683
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -28.545
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -45.599
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: 263
Temperature: 1.150000
Total energy: -544.245564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.245564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.636931 (E_RNA)
where:
Base-Base interactions energy: -400.419
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.004
local terms energy: -144.214104
where:
bonds (distance) C4'-P energy: -21.331
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -44.121
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: 4
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -545.110061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.110061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.651307 (E_RNA)
where:
Base-Base interactions energy: -391.454
where: short stacking energy: -157.532
Base-Backbone interact. energy: -0.124
local terms energy: -154.072860
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -44.549
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: 8, replica: 10
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -538.175352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.175352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.386174 (E_RNA)
where:
Base-Base interactions energy: -385.844
where: short stacking energy: -149.815
Base-Backbone interact. energy: -0.419
local terms energy: -152.123718
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -42.212
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: 5
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -461.859482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.859482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.418860 (E_RNA)
where:
Base-Base interactions energy: -342.059
where: short stacking energy: -132.161
Base-Backbone interact. energy: -0.258
local terms energy: -124.369067
where:
bonds (distance) C4'-P energy: -17.570
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -20.190
tors. eta vs tors. theta energy: -34.768
Dist. restrs. and SS energy: 4.559 (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: 263
Temperature: 1.350000
Total energy: -476.131279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.131279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.553646 (E_RNA)
where:
Base-Base interactions energy: -357.023
where: short stacking energy: -135.515
Base-Backbone interact. energy: 2.392
local terms energy: -121.922764
where:
bonds (distance) C4'-P energy: -20.895
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -25.867
flat angles P-C4'-P energy: -16.189
tors. eta vs tors. theta energy: -34.236
Dist. restrs. and SS energy: 0.422 (S_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: 264
Temperature: 0.900000
Total energy: -587.069715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.069715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.173020 (E_RNA)
where:
Base-Base interactions energy: -422.713
where: short stacking energy: -170.636
Base-Backbone interact. energy: -0.252
local terms energy: -164.207602
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -51.798
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: 2, replica: 7
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -577.874972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.874972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.917747 (E_RNA)
where:
Base-Base interactions energy: -422.989
where: short stacking energy: -167.294
Base-Backbone interact. energy: -0.051
local terms energy: -154.878284
where:
bonds (distance) C4'-P energy: -23.744
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -578.050450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.050450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.339710 (E_RNA)
where:
Base-Base interactions energy: -424.612
where: short stacking energy: -170.261
Base-Backbone interact. energy: -0.728
local terms energy: -152.999652
where:
bonds (distance) C4'-P energy: -21.765
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -48.891
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: 4, replica: 1
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -567.915025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.915025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.069701 (E_RNA)
where:
Base-Base interactions energy: -408.471
where: short stacking energy: -160.832
Base-Backbone interact. energy: -0.296
local terms energy: -159.303112
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -25.701
tors. eta vs tors. theta energy: -50.318
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: 8
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -575.561381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.561381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.778109 (E_RNA)
where:
Base-Base interactions energy: -413.559
where: short stacking energy: -162.794
Base-Backbone interact. energy: -0.002
local terms energy: -162.217759
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -33.289
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -49.158
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -549.776294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.776294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.326069 (E_RNA)
where:
Base-Base interactions energy: -395.923
where: short stacking energy: -157.102
Base-Backbone interact. energy: -0.005
local terms energy: -154.397571
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -46.081
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: 7, replica: 10
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -536.286645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.286645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.648451 (E_RNA)
where:
Base-Base interactions energy: -396.124
where: short stacking energy: -152.987
Base-Backbone interact. energy: -0.002
local terms energy: -142.459669
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -540.086517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.086517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.411854 (E_RNA)
where:
Base-Base interactions energy: -396.082
where: short stacking energy: -155.500
Base-Backbone interact. energy: -0.078
local terms energy: -144.252295
where:
bonds (distance) C4'-P energy: -21.816
bonds (distance) P-C4' energy: -20.120
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -48.068
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: 9
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -485.260773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.260773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.611003 (E_RNA)
where:
Base-Base interactions energy: -371.988
where: short stacking energy: -143.785
Base-Backbone interact. energy: -1.088
local terms energy: -112.535190
where:
bonds (distance) C4'-P energy: -11.880
bonds (distance) P-C4' energy: -19.308
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -17.660
tors. eta vs tors. theta energy: -34.354
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: 10, replica: 5
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -451.087752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.087752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.742276 (E_RNA)
where:
Base-Base interactions energy: -348.234
where: short stacking energy: -119.177
Base-Backbone interact. energy: 1.457
local terms energy: -109.965441
where:
bonds (distance) C4'-P energy: -12.130
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -13.664
tors. eta vs tors. theta energy: -30.804
Dist. restrs. and SS energy: 5.655 (S_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: 265
Temperature: 0.900000
Total energy: -583.047323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.047323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.367440 (E_RNA)
where:
Base-Base interactions energy: -433.334
where: short stacking energy: -173.596
Base-Backbone interact. energy: -0.000
local terms energy: -150.032802
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -22.255
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -49.283
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: 2, replica: 6
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -587.328819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.328819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.517078 (E_RNA)
where:
Base-Base interactions energy: -428.352
where: short stacking energy: -168.327
Base-Backbone interact. energy: -0.239
local terms energy: -158.926533
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -21.668
tors. eta vs tors. theta energy: -50.794
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: 3, replica: 7
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -574.664037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.664037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.942134 (E_RNA)
where:
Base-Base interactions energy: -419.866
where: short stacking energy: -170.838
Base-Backbone interact. energy: -0.067
local terms energy: -155.547969
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -26.369
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -48.820
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -558.010453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.010453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.172286 (E_RNA)
where:
Base-Base interactions energy: -415.180
where: short stacking energy: -161.484
Base-Backbone interact. energy: -1.132
local terms energy: -142.663396
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -551.620447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.620447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.745261 (E_RNA)
where:
Base-Base interactions energy: -411.604
where: short stacking energy: -158.937
Base-Backbone interact. energy: -0.000
local terms energy: -140.140719
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -44.931
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -550.521423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.521423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.248663 (E_RNA)
where:
Base-Base interactions energy: -401.517
where: short stacking energy: -154.465
Base-Backbone interact. energy: -0.023
local terms energy: -149.708745
where:
bonds (distance) C4'-P energy: -23.434
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -25.171
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.727 (S_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: 265
Temperature: 1.200000
Total energy: -522.876504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.876504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.475699 (E_RNA)
where:
Base-Base interactions energy: -394.171
where: short stacking energy: -151.075
Base-Backbone interact. energy: -0.031
local terms energy: -129.273202
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -16.059
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -40.021
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: 8, replica: 9
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -484.552573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.552573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.224409 (E_RNA)
where:
Base-Base interactions energy: -377.445
where: short stacking energy: -141.045
Base-Backbone interact. energy: 4.288
local terms energy: -112.067982
where:
bonds (distance) C4'-P energy: -15.659
bonds (distance) P-C4' energy: -18.261
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -33.003
Dist. restrs. and SS energy: 0.672 (S_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: 265
Temperature: 1.300000
Total energy: -533.581145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.581145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.894921 (E_RNA)
where:
Base-Base interactions energy: -389.733
where: short stacking energy: -144.179
Base-Backbone interact. energy: -0.002
local terms energy: -145.238545
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -22.698
flat angles C4'-P-C4' energy: -27.383
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -462.849184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.849184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.149496 (E_RNA)
where:
Base-Base interactions energy: -340.422
where: short stacking energy: -128.484
Base-Backbone interact. energy: 0.787
local terms energy: -129.378388
where:
bonds (distance) C4'-P energy: -23.056
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -27.521
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -34.545
Dist. restrs. and SS energy: 5.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -595.239461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.239461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.440893 (E_RNA)
where:
Base-Base interactions energy: -431.437
where: short stacking energy: -169.909
Base-Backbone interact. energy: -0.289
local terms energy: -163.714397
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -29.716
flat angles C4'-P-C4' energy: -32.236
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -48.249
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: 2
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -581.175499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.175499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.394377 (E_RNA)
where:
Base-Base interactions energy: -421.313
where: short stacking energy: -165.957
Base-Backbone interact. energy: -0.256
local terms energy: -159.825630
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -48.338
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: 3, replica: 7
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -576.948439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.948439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.359339 (E_RNA)
where:
Base-Base interactions energy: -415.782
where: short stacking energy: -164.829
Base-Backbone interact. energy: -0.101
local terms energy: -161.476338
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -48.223
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: 1
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -565.773624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.685280 (E_RNA)
where:
Base-Base interactions energy: -413.068
where: short stacking energy: -164.693
Base-Backbone interact. energy: -0.007
local terms energy: -153.610742
where:
bonds (distance) C4'-P energy: -25.702
bonds (distance) P-C4' energy: -24.210
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -50.552
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: 5, replica: 3
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -554.010622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.010622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.487005 (E_RNA)
where:
Base-Base interactions energy: -412.231
where: short stacking energy: -162.938
Base-Backbone interact. energy: -0.210
local terms energy: -142.045697
where:
bonds (distance) C4'-P energy: -13.936
bonds (distance) P-C4' energy: -27.805
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -48.962
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: 8
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -543.316705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.316705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.869482 (E_RNA)
where:
Base-Base interactions energy: -397.855
where: short stacking energy: -151.570
Base-Backbone interact. energy: -0.040
local terms energy: -145.974387
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -43.211
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: 10
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -518.708374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.708374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.896682 (E_RNA)
where:
Base-Base interactions energy: -382.394
where: short stacking energy: -141.665
Base-Backbone interact. energy: -0.352
local terms energy: -136.150359
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -24.170
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -39.377
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: 8, replica: 9
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -485.638443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.638443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.438595 (E_RNA)
where:
Base-Base interactions energy: -360.867
where: short stacking energy: -133.130
Base-Backbone interact. energy: 1.182
local terms energy: -127.438430
where:
bonds (distance) C4'-P energy: -17.637
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -38.001
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -544.115697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.115697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.635800 (E_RNA)
where:
Base-Base interactions energy: -394.179
where: short stacking energy: -158.048
Base-Backbone interact. energy: -1.204
local terms energy: -149.252999
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -50.162
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: 10, replica: 5
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -462.712908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.712908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.562237 (E_RNA)
where:
Base-Base interactions energy: -333.512
where: short stacking energy: -120.864
Base-Backbone interact. energy: -1.322
local terms energy: -130.727644
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -35.870
Dist. restrs. and SS energy: 2.849 (S_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: 267
Temperature: 0.900000
Total energy: -594.527310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.527310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.587620 (E_RNA)
where:
Base-Base interactions energy: -425.963
where: short stacking energy: -168.655
Base-Backbone interact. energy: -0.044
local terms energy: -168.579749
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -50.484
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -594.994648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.994648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.088945 (E_RNA)
where:
Base-Base interactions energy: -423.257
where: short stacking energy: -169.077
Base-Backbone interact. energy: -0.001
local terms energy: -171.830535
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -35.822
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -50.823
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -575.943618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.943618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.226668 (E_RNA)
where:
Base-Base interactions energy: -407.366
where: short stacking energy: -166.839
Base-Backbone interact. energy: -1.096
local terms energy: -167.764547
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -35.013
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -49.428
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: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -563.895549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.895549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.030389 (E_RNA)
where:
Base-Base interactions energy: -411.817
where: short stacking energy: -157.040
Base-Backbone interact. energy: -0.158
local terms energy: -152.055641
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -29.491
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -44.750
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: 1
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -557.144345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.208838 (E_RNA)
where:
Base-Base interactions energy: -405.141
where: short stacking energy: -152.998
Base-Backbone interact. energy: -0.000
local terms energy: -152.067346
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -17.702
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -544.572795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.572795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.425549 (E_RNA)
where:
Base-Base interactions energy: -404.508
where: short stacking energy: -156.009
Base-Backbone interact. energy: -0.043
local terms energy: -141.306466
where:
bonds (distance) C4'-P energy: -19.599
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -513.338123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.338123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.638643 (E_RNA)
where:
Base-Base interactions energy: -383.339
where: short stacking energy: -144.785
Base-Backbone interact. energy: 1.069
local terms energy: -132.405306
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -8.799
tors. eta vs tors. theta energy: -42.630
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -525.818758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.818758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.327390 (E_RNA)
where:
Base-Base interactions energy: -389.005
where: short stacking energy: -150.383
Base-Backbone interact. energy: -0.004
local terms energy: -137.318403
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -21.410
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -43.094
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: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -474.894673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.894673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.286926 (E_RNA)
where:
Base-Base interactions energy: -349.667
where: short stacking energy: -118.612
Base-Backbone interact. energy: 6.553
local terms energy: -132.172182
where:
bonds (distance) C4'-P energy: -20.261
bonds (distance) P-C4' energy: -23.599
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -24.016
tors. eta vs tors. theta energy: -33.968
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: 5
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -439.704086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.704086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.749775 (E_RNA)
where:
Base-Base interactions energy: -332.417
where: short stacking energy: -132.024
Base-Backbone interact. energy: -0.393
local terms energy: -112.940160
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -25.020
flat angles P-C4'-P energy: -14.729
tors. eta vs tors. theta energy: -32.909
Dist. restrs. and SS energy: 6.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -588.437859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.437859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.539609 (E_RNA)
where:
Base-Base interactions energy: -428.829
where: short stacking energy: -175.845
Base-Backbone interact. energy: -0.002
local terms energy: -159.707967
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -26.267
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -50.804
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: 268
Temperature: 0.950000
Total energy: -578.552871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.552871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.752927 (E_RNA)
where:
Base-Base interactions energy: -421.994
where: short stacking energy: -166.572
Base-Backbone interact. energy: -0.239
local terms energy: -157.451078
where:
bonds (distance) C4'-P energy: -24.928
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -48.643
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -578.215943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.215943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.457368 (E_RNA)
where:
Base-Base interactions energy: -416.856
where: short stacking energy: -164.816
Base-Backbone interact. energy: -0.318
local terms energy: -163.627968
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -26.132
flat angles P-C4'-P energy: -26.983
tors. eta vs tors. theta energy: -47.032
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -570.924729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.924729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.078339 (E_RNA)
where:
Base-Base interactions energy: -420.135
where: short stacking energy: -170.562
Base-Backbone interact. energy: -0.004
local terms energy: -150.940023
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -49.143
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: 1
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -565.066281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.066281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.127651 (E_RNA)
where:
Base-Base interactions energy: -412.475
where: short stacking energy: -159.233
Base-Backbone interact. energy: -0.469
local terms energy: -152.182822
where:
bonds (distance) C4'-P energy: -26.148
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -45.526
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: 268
Temperature: 1.150000
Total energy: -558.075431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.075431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.259258 (E_RNA)
where:
Base-Base interactions energy: -401.323
where: short stacking energy: -151.042
Base-Backbone interact. energy: -0.776
local terms energy: -156.159683
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -28.508
flat angles P-C4'-P energy: -27.273
tors. eta vs tors. theta energy: -43.008
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: 10
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -550.329362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.329362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.456604 (E_RNA)
where:
Base-Base interactions energy: -409.333
where: short stacking energy: -156.748
Base-Backbone interact. energy: -0.033
local terms energy: -141.732501
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -23.514
flat angles C4'-P-C4' energy: -29.224
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -43.686
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -521.063715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.063715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.433629 (E_RNA)
where:
Base-Base interactions energy: -396.614
where: short stacking energy: -150.628
Base-Backbone interact. energy: 0.513
local terms energy: -127.085899
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -22.573
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -38.350
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -464.814159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.814159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.444863 (E_RNA)
where:
Base-Base interactions energy: -349.495
where: short stacking energy: -135.119
Base-Backbone interact. energy: -0.700
local terms energy: -115.249546
where:
bonds (distance) C4'-P energy: -16.433
bonds (distance) P-C4' energy: -18.188
flat angles C4'-P-C4' energy: -25.127
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -33.661
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: 10, replica: 9
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -478.999334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.999334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.613329 (E_RNA)
where:
Base-Base interactions energy: -357.982
where: short stacking energy: -134.447
Base-Backbone interact. energy: 1.584
local terms energy: -126.214839
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -32.369
Dist. restrs. and SS energy: 3.614 (S_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: 269
Temperature: 0.900000
Total energy: -605.727545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.727545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.907432 (E_RNA)
where:
Base-Base interactions energy: -437.812
where: short stacking energy: -175.097
Base-Backbone interact. energy: -0.010
local terms energy: -168.470613
where:
bonds (distance) C4'-P energy: -32.451
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -51.670
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -585.202088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.202088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.268742 (E_RNA)
where:
Base-Base interactions energy: -415.700
where: short stacking energy: -170.738
Base-Backbone interact. energy: -0.011
local terms energy: -169.557163
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -28.131
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -26.920
tors. eta vs tors. theta energy: -51.272
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -582.277368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.277368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.495652 (E_RNA)
where:
Base-Base interactions energy: -424.663
where: short stacking energy: -167.289
Base-Backbone interact. energy: -0.003
local terms energy: -157.829018
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -23.052
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -25.730
tors. eta vs tors. theta energy: -45.540
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: 3
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -558.343277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.343277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.524380 (E_RNA)
where:
Base-Base interactions energy: -406.997
where: short stacking energy: -155.995
Base-Backbone interact. energy: -0.002
local terms energy: -151.526019
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -47.877
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: 1
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -563.185842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.185842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.399847 (E_RNA)
where:
Base-Base interactions energy: -416.712
where: short stacking energy: -159.876
Base-Backbone interact. energy: -0.135
local terms energy: -146.552805
where:
bonds (distance) C4'-P energy: -16.294
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -47.456
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: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -546.911477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.911477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.551546 (E_RNA)
where:
Base-Base interactions energy: -402.500
where: short stacking energy: -156.353
Base-Backbone interact. energy: 0.123
local terms energy: -145.309247
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -24.448
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -44.789
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -539.985539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.985539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.163277 (E_RNA)
where:
Base-Base interactions energy: -393.743
where: short stacking energy: -158.590
Base-Backbone interact. energy: -0.002
local terms energy: -147.622364
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -516.178559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.178559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.824863 (E_RNA)
where:
Base-Base interactions energy: -376.839
where: short stacking energy: -137.679
Base-Backbone interact. energy: -0.042
local terms energy: -139.944158
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -19.732
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -26.068
tors. eta vs tors. theta energy: -39.530
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: 9, replica: 5
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -474.279305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.279305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.014567 (E_RNA)
where:
Base-Base interactions energy: -350.048
where: short stacking energy: -130.762
Base-Backbone interact. energy: 2.069
local terms energy: -128.805721
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -24.289
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -31.825
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -437.778401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.778401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.922774 (E_RNA)
where:
Base-Base interactions energy: -323.318
where: short stacking energy: -113.888
Base-Backbone interact. energy: -0.306
local terms energy: -116.769869
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -23.312
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -34.506
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -598.449755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.449755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.684023 (E_RNA)
where:
Base-Base interactions energy: -431.515
where: short stacking energy: -174.794
Base-Backbone interact. energy: -0.001
local terms energy: -167.167904
where:
bonds (distance) C4'-P energy: -30.366
bonds (distance) P-C4' energy: -29.850
flat angles C4'-P-C4' energy: -35.692
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -51.215
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: 2
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -576.889108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.889108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.167661 (E_RNA)
where:
Base-Base interactions energy: -414.483
where: short stacking energy: -164.121
Base-Backbone interact. energy: -0.016
local terms energy: -162.668855
where:
bonds (distance) C4'-P energy: -33.181
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -47.794
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: 3, replica: 7
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -583.793032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.793032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.008687 (E_RNA)
where:
Base-Base interactions energy: -429.850
where: short stacking energy: -170.425
Base-Backbone interact. energy: -0.107
local terms energy: -154.051966
where:
bonds (distance) C4'-P energy: -31.079
bonds (distance) P-C4' energy: -23.506
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -26.995
tors. eta vs tors. theta energy: -46.434
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -559.479126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.479126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.762482 (E_RNA)
where:
Base-Base interactions energy: -412.308
where: short stacking energy: -170.614
Base-Backbone interact. energy: -0.042
local terms energy: -149.045887
where:
bonds (distance) C4'-P energy: -30.155
bonds (distance) P-C4' energy: -21.919
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -48.490
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -567.853010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.853010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.114138 (E_RNA)
where:
Base-Base interactions energy: -407.579
where: short stacking energy: -156.238
Base-Backbone interact. energy: -0.003
local terms energy: -160.532347
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -34.529
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -23.178
tors. eta vs tors. theta energy: -44.481
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: 6, replica: 10
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -533.365080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.365080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.539113 (E_RNA)
where:
Base-Base interactions energy: -388.951
where: short stacking energy: -145.709
Base-Backbone interact. energy: -0.013
local terms energy: -144.575688
where:
bonds (distance) C4'-P energy: -22.490
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -27.654
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -45.277
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: 8
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -550.715940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.715940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.269772 (E_RNA)
where:
Base-Base interactions energy: -399.777
where: short stacking energy: -162.188
Base-Backbone interact. energy: -0.002
local terms energy: -151.491102
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -16.938
tors. eta vs tors. theta energy: -50.656
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: 4
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -531.364081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.364081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.947775 (E_RNA)
where:
Base-Base interactions energy: -387.627
where: short stacking energy: -154.577
Base-Backbone interact. energy: -0.589
local terms energy: -144.291519
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -23.333
flat angles C4'-P-C4' energy: -31.208
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -471.480239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.480239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.867906 (E_RNA)
where:
Base-Base interactions energy: -345.094
where: short stacking energy: -126.567
Base-Backbone interact. energy: 1.342
local terms energy: -130.161630
where:
bonds (distance) C4'-P energy: -18.707
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -35.001
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -450.513774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.513774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.661403 (E_RNA)
where:
Base-Base interactions energy: -337.526
where: short stacking energy: -118.580
Base-Backbone interact. energy: -0.862
local terms energy: -113.273990
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -20.457
flat angles C4'-P-C4' energy: -26.076
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -27.978
Dist. restrs. and SS energy: 1.148 (S_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: 271
Temperature: 0.900000
Total energy: -589.364677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.733513 (E_RNA)
where:
Base-Base interactions energy: -425.996
where: short stacking energy: -170.939
Base-Backbone interact. energy: -0.045
local terms energy: -163.692050
where:
bonds (distance) C4'-P energy: -25.266
bonds (distance) P-C4' energy: -30.496
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -49.822
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: 2, replica: 7
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -592.760156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.760156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.072742 (E_RNA)
where:
Base-Base interactions energy: -424.559
where: short stacking energy: -169.003
Base-Backbone interact. energy: -0.296
local terms energy: -168.218584
where:
bonds (distance) C4'-P energy: -26.481
bonds (distance) P-C4' energy: -31.867
flat angles C4'-P-C4' energy: -33.807
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -49.704
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: 2
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -589.327414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.327414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.411691 (E_RNA)
where:
Base-Base interactions energy: -421.713
where: short stacking energy: -171.444
Base-Backbone interact. energy: -0.009
local terms energy: -167.688906
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -28.467
tors. eta vs tors. theta energy: -50.699
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: 271
Temperature: 1.050000
Total energy: -557.974874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.974874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.105771 (E_RNA)
where:
Base-Base interactions energy: -402.664
where: short stacking energy: -151.391
Base-Backbone interact. energy: -0.817
local terms energy: -155.425042
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -26.465
tors. eta vs tors. theta energy: -46.791
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -553.832712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.832712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.159301 (E_RNA)
where:
Base-Base interactions energy: -404.473
where: short stacking energy: -155.949
Base-Backbone interact. energy: -0.290
local terms energy: -149.396598
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -44.373
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: 6, replica: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -547.812495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.812495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.872926 (E_RNA)
where:
Base-Base interactions energy: -403.979
where: short stacking energy: -157.845
Base-Backbone interact. energy: -0.013
local terms energy: -143.880375
where:
bonds (distance) C4'-P energy: -18.418
bonds (distance) P-C4' energy: -22.686
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -532.502685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.708268 (E_RNA)
where:
Base-Base interactions energy: -391.010
where: short stacking energy: -158.498
Base-Backbone interact. energy: -0.031
local terms energy: -142.775124
where:
bonds (distance) C4'-P energy: -19.820
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -33.980
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -43.405
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -548.702710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.702710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.917652 (E_RNA)
where:
Base-Base interactions energy: -401.315
where: short stacking energy: -153.039
Base-Backbone interact. energy: -0.122
local terms energy: -147.928908
where:
bonds (distance) C4'-P energy: -16.037
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -20.483
tors. eta vs tors. theta energy: -46.719
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -476.895012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.895012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.986517 (E_RNA)
where:
Base-Base interactions energy: -363.914
where: short stacking energy: -138.601
Base-Backbone interact. energy: 1.507
local terms energy: -116.858329
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -20.700
flat angles C4'-P-C4' energy: -24.551
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -38.614
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -452.932991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.932991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.754042 (E_RNA)
where:
Base-Base interactions energy: -348.042
where: short stacking energy: -124.136
Base-Backbone interact. energy: 2.618
local terms energy: -109.329969
where:
bonds (distance) C4'-P energy: -15.863
bonds (distance) P-C4' energy: -18.114
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -13.510
tors. eta vs tors. theta energy: -30.743
Dist. restrs. and SS energy: 1.821 (S_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: 272
Temperature: 0.900000
Total energy: -587.945655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.945655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.117226 (E_RNA)
where:
Base-Base interactions energy: -422.703
where: short stacking energy: -169.677
Base-Backbone interact. energy: -0.241
local terms energy: -165.173450
where:
bonds (distance) C4'-P energy: -31.699
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -48.946
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: 7
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -575.936403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.936403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.330141 (E_RNA)
where:
Base-Base interactions energy: -416.208
where: short stacking energy: -160.505
Base-Backbone interact. energy: -0.043
local terms energy: -160.079948
where:
bonds (distance) C4'-P energy: -27.453
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -32.255
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -46.320
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: 3, replica: 2
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -574.337364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.337364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.469337 (E_RNA)
where:
Base-Base interactions energy: -419.161
where: short stacking energy: -166.680
Base-Backbone interact. energy: -0.486
local terms energy: -155.081076
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -27.969
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -559.704349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.704349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.077097 (E_RNA)
where:
Base-Base interactions energy: -409.692
where: short stacking energy: -157.352
Base-Backbone interact. energy: -0.233
local terms energy: -150.152601
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -47.133
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: 8
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -571.651497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.651497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.796967 (E_RNA)
where:
Base-Base interactions energy: -414.816
where: short stacking energy: -166.090
Base-Backbone interact. energy: -0.004
local terms energy: -156.977006
where:
bonds (distance) C4'-P energy: -24.433
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -26.065
tors. eta vs tors. theta energy: -46.737
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: 3
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -544.348621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.348621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.509903 (E_RNA)
where:
Base-Base interactions energy: -404.227
where: short stacking energy: -159.293
Base-Backbone interact. energy: 0.006
local terms energy: -140.288522
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -18.933
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -45.824
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: 4
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -550.319679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.319679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.545297 (E_RNA)
where:
Base-Base interactions energy: -418.067
where: short stacking energy: -162.916
Base-Backbone interact. energy: -0.091
local terms energy: -133.550076
where:
bonds (distance) C4'-P energy: -15.964
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -27.844
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -531.082859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.468994 (E_RNA)
where:
Base-Base interactions energy: -392.872
where: short stacking energy: -156.583
Base-Backbone interact. energy: -0.046
local terms energy: -138.551686
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -27.450
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -46.598
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: 9, replica: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -455.565469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.565469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.679472 (E_RNA)
where:
Base-Base interactions energy: -340.942
where: short stacking energy: -124.373
Base-Backbone interact. energy: -0.396
local terms energy: -120.341810
where:
bonds (distance) C4'-P energy: -21.776
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -22.203
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -27.373
Dist. restrs. and SS energy: 6.114 (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: 5
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -452.723351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.723351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.209933 (E_RNA)
where:
Base-Base interactions energy: -342.799
where: short stacking energy: -123.559
Base-Backbone interact. energy: 0.330
local terms energy: -110.741092
where:
bonds (distance) C4'-P energy: -22.803
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -17.537
flat angles P-C4'-P energy: -11.901
tors. eta vs tors. theta energy: -32.830
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: 6
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -597.362503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.362503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.534138 (E_RNA)
where:
Base-Base interactions energy: -431.808
where: short stacking energy: -171.649
Base-Backbone interact. energy: -0.001
local terms energy: -165.725417
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -30.882
flat angles C4'-P-C4' energy: -36.415
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -48.965
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: 7
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -584.171452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.171452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.370828 (E_RNA)
where:
Base-Base interactions energy: -414.019
where: short stacking energy: -163.315
Base-Backbone interact. energy: -0.212
local terms energy: -171.270123
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -29.843
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -26.934
tors. eta vs tors. theta energy: -50.532
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -568.553229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.553229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.693629 (E_RNA)
where:
Base-Base interactions energy: -409.946
where: short stacking energy: -167.748
Base-Backbone interact. energy: -0.126
local terms energy: -158.620677
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -18.760
tors. eta vs tors. theta energy: -50.600
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: 8
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -575.341681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.341681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.457971 (E_RNA)
where:
Base-Base interactions energy: -419.035
where: short stacking energy: -165.740
Base-Backbone interact. energy: -0.015
local terms energy: -157.212568
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -33.904
flat angles C4'-P-C4' energy: -29.066
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -560.396251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.396251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.708227 (E_RNA)
where:
Base-Base interactions energy: -399.507
where: short stacking energy: -157.908
Base-Backbone interact. energy: -0.320
local terms energy: -160.880706
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -50.945
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: 6, replica: 3
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -548.067294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.067294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.365103 (E_RNA)
where:
Base-Base interactions energy: -403.127
where: short stacking energy: -151.715
Base-Backbone interact. energy: -0.664
local terms energy: -145.908360
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -19.984
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -527.255165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.255165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.720070 (E_RNA)
where:
Base-Base interactions energy: -399.245
where: short stacking energy: -151.298
Base-Backbone interact. energy: -0.128
local terms energy: -130.386560
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -22.034
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -42.955
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -520.283262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.283262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.559994 (E_RNA)
where:
Base-Base interactions energy: -385.633
where: short stacking energy: -143.550
Base-Backbone interact. energy: -0.005
local terms energy: -137.316349
where:
bonds (distance) C4'-P energy: -22.430
bonds (distance) P-C4' energy: -24.228
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -41.686
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -485.361281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.361281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.230587 (E_RNA)
where:
Base-Base interactions energy: -358.753
where: short stacking energy: -136.387
Base-Backbone interact. energy: 4.337
local terms energy: -131.814440
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -19.241
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -35.731
Dist. restrs. and SS energy: 0.869 (S_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: 273
Temperature: 1.350000
Total energy: -464.959594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.959594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.638639 (E_RNA)
where:
Base-Base interactions energy: -339.448
where: short stacking energy: -122.067
Base-Backbone interact. energy: 0.250
local terms energy: -127.440504
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -31.431
Dist. restrs. and SS energy: 1.679 (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: 7
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -597.329004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.329004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.412427 (E_RNA)
where:
Base-Base interactions energy: -432.343
where: short stacking energy: -174.099
Base-Backbone interact. energy: -0.000
local terms energy: -165.069017
where:
bonds (distance) C4'-P energy: -33.057
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -25.497
tors. eta vs tors. theta energy: -52.154
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: 2, replica: 6
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -582.471272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.471272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.961476 (E_RNA)
where:
Base-Base interactions energy: -419.132
where: short stacking energy: -162.817
Base-Backbone interact. energy: -0.013
local terms energy: -165.910593
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -27.653
tors. eta vs tors. theta energy: -52.046
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -583.775194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.775194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.044490 (E_RNA)
where:
Base-Base interactions energy: -423.990
where: short stacking energy: -166.638
Base-Backbone interact. energy: -0.123
local terms energy: -159.931401
where:
bonds (distance) C4'-P energy: -27.443
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -36.040
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -47.473
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: 4, replica: 2
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -566.634596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.634596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.745306 (E_RNA)
where:
Base-Base interactions energy: -420.772
where: short stacking energy: -166.962
Base-Backbone interact. energy: -0.011
local terms energy: -145.962641
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -30.671
flat angles P-C4'-P energy: -17.137
tors. eta vs tors. theta energy: -47.650
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: 3
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -561.209039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.209039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.469098 (E_RNA)
where:
Base-Base interactions energy: -411.792
where: short stacking energy: -163.059
Base-Backbone interact. energy: -0.576
local terms energy: -149.101278
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -22.869
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -26.371
tors. eta vs tors. theta energy: -45.194
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: 6, replica: 1
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -552.936713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.936713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.219887 (E_RNA)
where:
Base-Base interactions energy: -405.297
where: short stacking energy: -152.931
Base-Backbone interact. energy: -0.002
local terms energy: -147.920578
where:
bonds (distance) C4'-P energy: -26.056
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -47.411
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: 10
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -540.998535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.998535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.344666 (E_RNA)
where:
Base-Base interactions energy: -397.177
where: short stacking energy: -156.398
Base-Backbone interact. energy: 0.224
local terms energy: -144.391745
where:
bonds (distance) C4'-P energy: -22.570
bonds (distance) P-C4' energy: -28.168
flat angles C4'-P-C4' energy: -25.681
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -44.526
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: 8, replica: 4
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -519.582216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.582216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.356814 (E_RNA)
where:
Base-Base interactions energy: -375.189
where: short stacking energy: -149.071
Base-Backbone interact. energy: -0.791
local terms energy: -144.376111
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -27.921
flat angles C4'-P-C4' energy: -25.921
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -40.737
Dist. restrs. and SS energy: 0.775 (S_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: 274
Temperature: 1.300000
Total energy: -475.673138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.673138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.605813 (E_RNA)
where:
Base-Base interactions energy: -347.892
where: short stacking energy: -129.216
Base-Backbone interact. energy: 2.085
local terms energy: -133.066796
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -15.928
tors. eta vs tors. theta energy: -35.483
Dist. restrs. and SS energy: 1.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -460.811517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.811517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.711603 (E_RNA)
where:
Base-Base interactions energy: -338.303
where: short stacking energy: -121.066
Base-Backbone interact. energy: -0.606
local terms energy: -122.802262
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -23.390
flat angles C4'-P-C4' energy: -22.584
flat angles P-C4'-P energy: -13.271
tors. eta vs tors. theta energy: -39.302
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: 1, replica: 7
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -590.375034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.375034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.783581 (E_RNA)
where:
Base-Base interactions energy: -426.462
where: short stacking energy: -168.071
Base-Backbone interact. energy: -0.019
local terms energy: -166.489377
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -24.899
tors. eta vs tors. theta energy: -49.127
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -583.785900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.785900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.023172 (E_RNA)
where:
Base-Base interactions energy: -423.754
where: short stacking energy: -164.778
Base-Backbone interact. energy: -0.001
local terms energy: -160.269018
where:
bonds (distance) C4'-P energy: -30.413
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -22.955
tors. eta vs tors. theta energy: -46.275
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: 6
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -574.151569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.151569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.324527 (E_RNA)
where:
Base-Base interactions energy: -408.742
where: short stacking energy: -161.240
Base-Backbone interact. energy: -0.283
local terms energy: -166.618730
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -48.266
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -565.448856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.448856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.176646 (E_RNA)
where:
Base-Base interactions energy: -409.193
where: short stacking energy: -167.766
Base-Backbone interact. energy: -0.042
local terms energy: -156.941240
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -25.016
tors. eta vs tors. theta energy: -48.548
Dist. restrs. and SS energy: 0.728 (S_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: 275
Temperature: 1.100000
Total energy: -569.874088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.874088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.170781 (E_RNA)
where:
Base-Base interactions energy: -404.637
where: short stacking energy: -161.801
Base-Backbone interact. energy: -0.240
local terms energy: -168.561960
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.269 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -539.551133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.551133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.808784 (E_RNA)
where:
Base-Base interactions energy: -398.626
where: short stacking energy: -155.196
Base-Backbone interact. energy: -0.091
local terms energy: -144.606855
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -28.318
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -46.263
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.516 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -549.244781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.244781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.676137 (E_RNA)
where:
Base-Base interactions energy: -395.428
where: short stacking energy: -153.062
Base-Backbone interact. energy: -0.003
local terms energy: -154.280178
where:
bonds (distance) C4'-P energy: -21.064
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -47.546
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -508.345983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.345983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.680908 (E_RNA)
where:
Base-Base interactions energy: -385.145
where: short stacking energy: -145.552
Base-Backbone interact. energy: -0.147
local terms energy: -123.388360
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -17.287
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -38.581
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: 9, replica: 5
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -469.375881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.375881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.870184 (E_RNA)
where:
Base-Base interactions energy: -357.219
where: short stacking energy: -124.339
Base-Backbone interact. energy: 0.086
local terms energy: -115.395673
where:
bonds (distance) C4'-P energy: -23.161
bonds (distance) P-C4' energy: -24.394
flat angles C4'-P-C4' energy: -25.102
flat angles P-C4'-P energy: -10.992
tors. eta vs tors. theta energy: -31.746
Dist. restrs. and SS energy: 2.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -466.506170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.506170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.661873 (E_RNA)
where:
Base-Base interactions energy: -340.866
where: short stacking energy: -120.203
Base-Backbone interact. energy: 0.277
local terms energy: -127.072846
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -33.384
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -602.919492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.919492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.318596 (E_RNA)
where:
Base-Base interactions energy: -432.346
where: short stacking energy: -170.749
Base-Backbone interact. energy: -0.240
local terms energy: -171.003038
where:
bonds (distance) C4'-P energy: -30.548
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -35.150
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -47.105
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -580.619143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.619143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.727489 (E_RNA)
where:
Base-Base interactions energy: -424.360
where: short stacking energy: -165.603
Base-Backbone interact. energy: -0.004
local terms energy: -156.363168
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -48.580
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: 2
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -578.168711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.168711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.479447 (E_RNA)
where:
Base-Base interactions energy: -418.925
where: short stacking energy: -164.042
Base-Backbone interact. energy: -0.123
local terms energy: -159.995143
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -22.867
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -568.144104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.144104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.604915 (E_RNA)
where:
Base-Base interactions energy: -421.790
where: short stacking energy: -170.303
Base-Backbone interact. energy: -0.229
local terms energy: -146.585927
where:
bonds (distance) C4'-P energy: -17.764
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -50.089
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: 5, replica: 3
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -567.936900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.936900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.018791 (E_RNA)
where:
Base-Base interactions energy: -410.699
where: short stacking energy: -163.230
Base-Backbone interact. energy: -0.001
local terms energy: -157.318867
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -27.283
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -49.139
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -529.016110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.016110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.295467 (E_RNA)
where:
Base-Base interactions energy: -397.748
where: short stacking energy: -154.877
Base-Backbone interact. energy: -0.172
local terms energy: -131.608050
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -18.478
flat angles C4'-P-C4' energy: -27.353
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -44.934
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -527.106324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.106324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.397260 (E_RNA)
where:
Base-Base interactions energy: -403.457
where: short stacking energy: -145.710
Base-Backbone interact. energy: 0.956
local terms energy: -124.895899
where:
bonds (distance) C4'-P energy: -22.263
bonds (distance) P-C4' energy: -17.596
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -16.047
tors. eta vs tors. theta energy: -39.352
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: 8, replica: 1
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -535.689610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.689610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.034599 (E_RNA)
where:
Base-Base interactions energy: -398.599
where: short stacking energy: -155.278
Base-Backbone interact. energy: -0.060
local terms energy: -137.374872
where:
bonds (distance) C4'-P energy: -14.424
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -44.083
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: 5
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -452.208908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.208908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.758855 (E_RNA)
where:
Base-Base interactions energy: -332.631
where: short stacking energy: -124.186
Base-Backbone interact. energy: -1.432
local terms energy: -118.695861
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -21.310
flat angles C4'-P-C4' energy: -24.820
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -32.518
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: 10, replica: 9
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -455.206627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.206627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.807821 (E_RNA)
where:
Base-Base interactions energy: -329.562
where: short stacking energy: -123.253
Base-Backbone interact. energy: 0.183
local terms energy: -127.429008
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -24.066
flat angles C4'-P-C4' energy: -28.035
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -34.685
Dist. restrs. and SS energy: 1.601 (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: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -583.425268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.425268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.614560 (E_RNA)
where:
Base-Base interactions energy: -422.079
where: short stacking energy: -167.040
Base-Backbone interact. energy: -0.158
local terms energy: -161.377575
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -47.626
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: 8
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -581.628221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.628221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.819895 (E_RNA)
where:
Base-Base interactions energy: -422.617
where: short stacking energy: -167.999
Base-Backbone interact. energy: -0.004
local terms energy: -159.365779
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -28.316
flat angles C4'-P-C4' energy: -32.115
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -49.649
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -579.076973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.076973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.252361 (E_RNA)
where:
Base-Base interactions energy: -424.286
where: short stacking energy: -166.380
Base-Backbone interact. energy: -0.001
local terms energy: -158.226878
where:
bonds (distance) C4'-P energy: -27.781
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.262 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -570.850604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.850604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.991844 (E_RNA)
where:
Base-Base interactions energy: -415.609
where: short stacking energy: -164.924
Base-Backbone interact. energy: -0.001
local terms energy: -155.382035
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -48.296
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: 277
Temperature: 1.100000
Total energy: -562.468552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.468552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.597500 (E_RNA)
where:
Base-Base interactions energy: -410.510
where: short stacking energy: -154.526
Base-Backbone interact. energy: -0.125
local terms energy: -151.962537
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -32.000
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -44.896
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: 277
Temperature: 1.150000
Total energy: -538.767764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.767764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.130141 (E_RNA)
where:
Base-Base interactions energy: -400.866
where: short stacking energy: -159.202
Base-Backbone interact. energy: -0.057
local terms energy: -138.207027
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -18.147
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -41.956
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: 7, replica: 4
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -532.467382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.467382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.968760 (E_RNA)
where:
Base-Base interactions energy: -387.652
where: short stacking energy: -149.268
Base-Backbone interact. energy: -0.329
local terms energy: -144.987868
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -21.157
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -42.872
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: 1
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -534.426660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.426660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.807350 (E_RNA)
where:
Base-Base interactions energy: -402.958
where: short stacking energy: -159.518
Base-Backbone interact. energy: -0.010
local terms energy: -131.839743
where:
bonds (distance) C4'-P energy: -19.256
bonds (distance) P-C4' energy: -19.935
flat angles C4'-P-C4' energy: -26.622
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -45.778
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: 9, replica: 5
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -472.260335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.260335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.009620 (E_RNA)
where:
Base-Base interactions energy: -342.904
where: short stacking energy: -125.606
Base-Backbone interact. energy: -0.708
local terms energy: -131.397511
where:
bonds (distance) C4'-P energy: -23.578
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -19.910
tors. eta vs tors. theta energy: -34.091
Dist. restrs. and SS energy: 2.749 (S_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: -447.815608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.815608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.714086 (E_RNA)
where:
Base-Base interactions energy: -324.898
where: short stacking energy: -119.017
Base-Backbone interact. energy: 0.988
local terms energy: -124.804585
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -18.391
tors. eta vs tors. theta energy: -32.917
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: 8
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -592.694974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.694974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.818008 (E_RNA)
where:
Base-Base interactions energy: -437.544
where: short stacking energy: -173.546
Base-Backbone interact. energy: -0.001
local terms energy: -155.940676
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -23.165
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -46.873
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -577.371972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.371972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.704974 (E_RNA)
where:
Base-Base interactions energy: -418.130
where: short stacking energy: -164.179
Base-Backbone interact. energy: -0.001
local terms energy: -159.573847
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -48.590
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: 3
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -574.338000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.338000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.482183 (E_RNA)
where:
Base-Base interactions energy: -419.350
where: short stacking energy: -166.030
Base-Backbone interact. energy: -0.004
local terms energy: -155.127550
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -18.182
tors. eta vs tors. theta energy: -49.786
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: 4, replica: 2
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -596.926790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.926790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.130359 (E_RNA)
where:
Base-Base interactions energy: -424.989
where: short stacking energy: -171.001
Base-Backbone interact. energy: -0.001
local terms energy: -172.140141
where:
bonds (distance) C4'-P energy: -32.652
bonds (distance) P-C4' energy: -33.252
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -50.046
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: 5, replica: 6
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -570.485134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.485134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.858944 (E_RNA)
where:
Base-Base interactions energy: -411.658
where: short stacking energy: -163.902
Base-Backbone interact. energy: 0.460
local terms energy: -159.660852
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -47.513
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: 10
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -528.961926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.961926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.178342 (E_RNA)
where:
Base-Base interactions energy: -387.396
where: short stacking energy: -150.659
Base-Backbone interact. energy: -0.317
local terms energy: -142.140232
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -17.697
tors. eta vs tors. theta energy: -41.050
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -547.965044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.965044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.670788 (E_RNA)
where:
Base-Base interactions energy: -399.868
where: short stacking energy: -162.698
Base-Backbone interact. energy: 0.191
local terms energy: -148.994626
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -26.343
flat angles P-C4'-P energy: -20.132
tors. eta vs tors. theta energy: -50.238
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: 8, replica: 1
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -533.935339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.935339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.154889 (E_RNA)
where:
Base-Base interactions energy: -394.805
where: short stacking energy: -150.653
Base-Backbone interact. energy: -0.026
local terms energy: -139.323647
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -12.861
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -45.054
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: 278
Temperature: 1.300000
Total energy: -476.223386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.223386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.385373 (E_RNA)
where:
Base-Base interactions energy: -351.249
where: short stacking energy: -131.089
Base-Backbone interact. energy: 6.411
local terms energy: -132.548143
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -26.113
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -16.424
tors. eta vs tors. theta energy: -37.267
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: 10, replica: 5
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -452.626338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.626338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.196441 (E_RNA)
where:
Base-Base interactions energy: -336.833
where: short stacking energy: -124.881
Base-Backbone interact. energy: -0.101
local terms energy: -116.262276
where:
bonds (distance) C4'-P energy: -26.886
bonds (distance) P-C4' energy: -14.386
flat angles C4'-P-C4' energy: -26.698
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -31.452
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: 1, replica: 8
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -590.105087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.105087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.269260 (E_RNA)
where:
Base-Base interactions energy: -426.709
where: short stacking energy: -166.903
Base-Backbone interact. energy: -0.002
local terms energy: -163.558404
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -49.162
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: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -586.102638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.102638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.539173 (E_RNA)
where:
Base-Base interactions energy: -420.598
where: short stacking energy: -165.801
Base-Backbone interact. energy: -0.000
local terms energy: -165.941127
where:
bonds (distance) C4'-P energy: -29.226
bonds (distance) P-C4' energy: -27.744
flat angles C4'-P-C4' energy: -33.461
flat angles P-C4'-P energy: -26.282
tors. eta vs tors. theta energy: -49.227
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: 7
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -569.889553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.889553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.222903 (E_RNA)
where:
Base-Base interactions energy: -422.318
where: short stacking energy: -167.037
Base-Backbone interact. energy: -0.042
local terms energy: -147.862678
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -26.074
flat angles P-C4'-P energy: -25.588
tors. eta vs tors. theta energy: -46.332
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -565.909618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.909618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.091354 (E_RNA)
where:
Base-Base interactions energy: -404.752
where: short stacking energy: -157.365
Base-Backbone interact. energy: -0.077
local terms energy: -161.261967
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -48.798
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -558.087816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.087816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.883784 (E_RNA)
where:
Base-Base interactions energy: -401.683
where: short stacking energy: -157.214
Base-Backbone interact. energy: -0.281
local terms energy: -156.922000
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -30.221
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -44.710
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -557.586681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.586681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.586681 (E_RNA)
where:
Base-Base interactions energy: -404.918
where: short stacking energy: -155.870
Base-Backbone interact. energy: -0.225
local terms energy: -152.443281
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -29.288
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -48.058
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -532.452853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.452853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.594528 (E_RNA)
where:
Base-Base interactions energy: -396.236
where: short stacking energy: -150.379
Base-Backbone interact. energy: -0.114
local terms energy: -136.244775
where:
bonds (distance) C4'-P energy: -15.829
bonds (distance) P-C4' energy: -24.803
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -42.769
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: 1
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -543.100068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.100068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.402082 (E_RNA)
where:
Base-Base interactions energy: -393.632
where: short stacking energy: -160.028
Base-Backbone interact. energy: -0.002
local terms energy: -150.164489
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -47.184
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -455.509406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.509406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.625633 (E_RNA)
where:
Base-Base interactions energy: -334.359
where: short stacking energy: -125.941
Base-Backbone interact. energy: 0.988
local terms energy: -127.704844
where:
bonds (distance) C4'-P energy: -22.392
bonds (distance) P-C4' energy: -23.234
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -37.428
Dist. restrs. and SS energy: 5.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -466.195339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.195339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.213668 (E_RNA)
where:
Base-Base interactions energy: -345.693
where: short stacking energy: -127.705
Base-Backbone interact. energy: -0.677
local terms energy: -122.042644
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -18.614
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -18.007
tors. eta vs tors. theta energy: -32.687
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -587.932684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.932684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.999067 (E_RNA)
where:
Base-Base interactions energy: -429.988
where: short stacking energy: -172.848
Base-Backbone interact. energy: -0.724
local terms energy: -157.287078
where:
bonds (distance) C4'-P energy: -20.929
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -579.053760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.053760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.100148 (E_RNA)
where:
Base-Base interactions energy: -430.521
where: short stacking energy: -169.868
Base-Backbone interact. energy: -0.001
local terms energy: -148.577723
where:
bonds (distance) C4'-P energy: -19.844
bonds (distance) P-C4' energy: -20.762
flat angles C4'-P-C4' energy: -33.998
flat angles P-C4'-P energy: -23.577
tors. eta vs tors. theta energy: -50.397
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -572.302129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.302129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.336439 (E_RNA)
where:
Base-Base interactions energy: -415.556
where: short stacking energy: -161.483
Base-Backbone interact. energy: -0.002
local terms energy: -156.778027
where:
bonds (distance) C4'-P energy: -26.364
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -32.056
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -48.643
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: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -573.302437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.302437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.699307 (E_RNA)
where:
Base-Base interactions energy: -423.082
where: short stacking energy: -166.062
Base-Backbone interact. energy: -0.042
local terms energy: -150.574638
where:
bonds (distance) C4'-P energy: -19.354
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -48.471
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: 6
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -557.463273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.998898 (E_RNA)
where:
Base-Base interactions energy: -405.220
where: short stacking energy: -156.091
Base-Backbone interact. energy: -0.576
local terms energy: -152.203616
where:
bonds (distance) C4'-P energy: -20.576
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -46.544
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: 4
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -554.327400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.327400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.040684 (E_RNA)
where:
Base-Base interactions energy: -402.293
where: short stacking energy: -159.221
Base-Backbone interact. energy: -0.003
local terms energy: -152.744952
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -47.297
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: 7, replica: 1
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -537.384909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.384909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.844891 (E_RNA)
where:
Base-Base interactions energy: -391.452
where: short stacking energy: -155.064
Base-Backbone interact. energy: -0.004
local terms energy: -146.388778
where:
bonds (distance) C4'-P energy: -23.942
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -41.590
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: 8, replica: 10
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -513.647869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.647869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.079001 (E_RNA)
where:
Base-Base interactions energy: -387.365
where: short stacking energy: -147.221
Base-Backbone interact. energy: -0.008
local terms energy: -127.824587
where:
bonds (distance) C4'-P energy: -24.407
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -23.953
flat angles P-C4'-P energy: -17.746
tors. eta vs tors. theta energy: -45.474
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -476.944733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.944733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.752762 (E_RNA)
where:
Base-Base interactions energy: -351.811
where: short stacking energy: -133.033
Base-Backbone interact. energy: 2.175
local terms energy: -128.115886
where:
bonds (distance) C4'-P energy: -20.864
bonds (distance) P-C4' energy: -19.449
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -17.564
tors. eta vs tors. theta energy: -37.987
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: 280
Temperature: 1.350000
Total energy: -441.074858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.074858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.341146 (E_RNA)
where:
Base-Base interactions energy: -318.551
where: short stacking energy: -112.540
Base-Backbone interact. energy: -0.591
local terms energy: -123.199147
where:
bonds (distance) C4'-P energy: -22.280
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -16.678
tors. eta vs tors. theta energy: -33.598
Dist. restrs. and SS energy: 1.266 (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: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -587.286719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.286719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.489154 (E_RNA)
where:
Base-Base interactions energy: -430.225
where: short stacking energy: -172.645
Base-Backbone interact. energy: -0.577
local terms energy: -156.687181
where:
bonds (distance) C4'-P energy: -27.993
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -48.822
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: 2, replica: 2
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -578.844227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.140946 (E_RNA)
where:
Base-Base interactions energy: -418.302
where: short stacking energy: -166.578
Base-Backbone interact. energy: -0.360
local terms energy: -160.478945
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -27.488
flat angles C4'-P-C4' energy: -34.989
flat angles P-C4'-P energy: -25.459
tors. eta vs tors. theta energy: -46.529
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: 3, replica: 8
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -573.873230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.873230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.090833 (E_RNA)
where:
Base-Base interactions energy: -421.309
where: short stacking energy: -161.837
Base-Backbone interact. energy: -0.015
local terms energy: -153.733430
where:
bonds (distance) C4'-P energy: -21.334
bonds (distance) P-C4' energy: -22.953
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -25.610
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -569.673133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.673133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.820022 (E_RNA)
where:
Base-Base interactions energy: -417.975
where: short stacking energy: -164.958
Base-Backbone interact. energy: -0.024
local terms energy: -151.820802
where:
bonds (distance) C4'-P energy: -30.704
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -47.891
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: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -561.898439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.132666 (E_RNA)
where:
Base-Base interactions energy: -407.461
where: short stacking energy: -159.893
Base-Backbone interact. energy: -0.077
local terms energy: -154.595141
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -28.725
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -48.373
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: 1
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -556.967022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.967022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.190050 (E_RNA)
where:
Base-Base interactions energy: -403.579
where: short stacking energy: -153.106
Base-Backbone interact. energy: -0.127
local terms energy: -153.484113
where:
bonds (distance) C4'-P energy: -22.729
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -24.781
tors. eta vs tors. theta energy: -45.299
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: 7, replica: 4
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -556.998472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.998472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.438705 (E_RNA)
where:
Base-Base interactions energy: -402.982
where: short stacking energy: -158.901
Base-Backbone interact. energy: -0.000
local terms energy: -154.456819
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -47.502
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: 8, replica: 10
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -522.675144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.675144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.809275 (E_RNA)
where:
Base-Base interactions energy: -393.352
where: short stacking energy: -146.358
Base-Backbone interact. energy: -0.088
local terms energy: -131.251539
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -21.705
flat angles C4'-P-C4' energy: -24.559
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -41.657
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -479.073540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.073540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.183514 (E_RNA)
where:
Base-Base interactions energy: -348.510
where: short stacking energy: -130.528
Base-Backbone interact. energy: -1.286
local terms energy: -130.388108
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -35.737
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -457.215246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.215246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.905729 (E_RNA)
where:
Base-Base interactions energy: -340.257
where: short stacking energy: -128.549
Base-Backbone interact. energy: -0.036
local terms energy: -117.612419
where:
bonds (distance) C4'-P energy: -16.263
bonds (distance) P-C4' energy: -19.978
flat angles C4'-P-C4' energy: -23.230
flat angles P-C4'-P energy: -20.254
tors. eta vs tors. theta energy: -37.887
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: 1, replica: 2
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -587.173198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.173198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.316814 (E_RNA)
where:
Base-Base interactions energy: -428.664
where: short stacking energy: -169.579
Base-Backbone interact. energy: -0.006
local terms energy: -158.645926
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -26.940
tors. eta vs tors. theta energy: -49.652
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: 3
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -586.189089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.189089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.507228 (E_RNA)
where:
Base-Base interactions energy: -419.941
where: short stacking energy: -165.106
Base-Backbone interact. energy: -0.003
local terms energy: -166.563862
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -36.571
flat angles P-C4'-P energy: -27.269
tors. eta vs tors. theta energy: -47.205
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: 6
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -578.491548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.491548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.677882 (E_RNA)
where:
Base-Base interactions energy: -420.233
where: short stacking energy: -168.549
Base-Backbone interact. energy: -0.013
local terms energy: -158.432549
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -35.514
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -49.956
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: 8
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -563.376040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.621042 (E_RNA)
where:
Base-Base interactions energy: -411.562
where: short stacking energy: -162.308
Base-Backbone interact. energy: -0.067
local terms energy: -151.991549
where:
bonds (distance) C4'-P energy: -21.337
bonds (distance) P-C4' energy: -29.424
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -47.112
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: 1
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -555.393724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.393724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.487254 (E_RNA)
where:
Base-Base interactions energy: -399.976
where: short stacking energy: -153.325
Base-Backbone interact. energy: -0.002
local terms energy: -155.509772
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -45.159
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: 7
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -556.984523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.984523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.109174 (E_RNA)
where:
Base-Base interactions energy: -404.143
where: short stacking energy: -161.843
Base-Backbone interact. energy: -0.139
local terms energy: -152.826601
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -31.498
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -47.128
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: 4
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -541.547970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.547970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.878496 (E_RNA)
where:
Base-Base interactions energy: -408.394
where: short stacking energy: -155.976
Base-Backbone interact. energy: -0.012
local terms energy: -133.472449
where:
bonds (distance) C4'-P energy: -16.537
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -16.677
tors. eta vs tors. theta energy: -45.985
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: 8, replica: 10
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -502.323468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.323468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.627904 (E_RNA)
where:
Base-Base interactions energy: -378.351
where: short stacking energy: -145.978
Base-Backbone interact. energy: -1.016
local terms energy: -123.261511
where:
bonds (distance) C4'-P energy: -14.187
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -41.417
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: 9, replica: 9
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -458.883236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.883236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.576716 (E_RNA)
where:
Base-Base interactions energy: -345.918
where: short stacking energy: -124.339
Base-Backbone interact. energy: 3.011
local terms energy: -116.837076
where:
bonds (distance) C4'-P energy: -17.807
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -26.434
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -28.693
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -462.238535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.238535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.136409 (E_RNA)
where:
Base-Base interactions energy: -340.378
where: short stacking energy: -126.985
Base-Backbone interact. energy: 1.162
local terms energy: -125.919832
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -19.983
flat angles C4'-P-C4' energy: -23.582
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -34.348
Dist. restrs. and SS energy: 2.898 (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: 2
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -590.466830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.466830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.626733 (E_RNA)
where:
Base-Base interactions energy: -422.499
where: short stacking energy: -166.725
Base-Backbone interact. energy: -0.002
local terms energy: -168.126210
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -33.828
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -49.711
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: 283
Temperature: 0.950000
Total energy: -582.574695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.574695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.776470 (E_RNA)
where:
Base-Base interactions energy: -420.244
where: short stacking energy: -161.024
Base-Backbone interact. energy: -0.571
local terms energy: -162.988053
where:
bonds (distance) C4'-P energy: -29.546
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -24.563
tors. eta vs tors. theta energy: -49.286
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -584.043005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.043005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.235459 (E_RNA)
where:
Base-Base interactions energy: -426.815
where: short stacking energy: -169.146
Base-Backbone interact. energy: -0.001
local terms energy: -157.419517
where:
bonds (distance) C4'-P energy: -29.751
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -30.476
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -46.818
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: 8
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -572.177589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.177589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.335100 (E_RNA)
where:
Base-Base interactions energy: -420.328
where: short stacking energy: -164.047
Base-Backbone interact. energy: -0.002
local terms energy: -152.005060
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -25.198
flat angles C4'-P-C4' energy: -26.619
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -48.267
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: 1
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -559.629631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.629631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.102619 (E_RNA)
where:
Base-Base interactions energy: -406.347
where: short stacking energy: -154.858
Base-Backbone interact. energy: -0.011
local terms energy: -153.745017
where:
bonds (distance) C4'-P energy: -29.108
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -46.221
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: 6, replica: 4
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -548.550655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.550655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.641021 (E_RNA)
where:
Base-Base interactions energy: -402.863
where: short stacking energy: -152.910
Base-Backbone interact. energy: -0.024
local terms energy: -145.753942
where:
bonds (distance) C4'-P energy: -17.383
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -33.683
flat angles P-C4'-P energy: -21.576
tors. eta vs tors. theta energy: -46.988
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -548.306417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.306417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.490504 (E_RNA)
where:
Base-Base interactions energy: -403.691
where: short stacking energy: -165.798
Base-Backbone interact. energy: -0.244
local terms energy: -144.769233
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -16.116
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -540.921942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.921942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.526894 (E_RNA)
where:
Base-Base interactions energy: -399.532
where: short stacking energy: -158.592
Base-Backbone interact. energy: -0.299
local terms energy: -142.366488
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -15.524
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -48.434
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -482.201169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.201169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.892213 (E_RNA)
where:
Base-Base interactions energy: -359.124
where: short stacking energy: -133.189
Base-Backbone interact. energy: 1.832
local terms energy: -127.942235
where:
bonds (distance) C4'-P energy: -18.649
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -22.328
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -38.542
Dist. restrs. and SS energy: 2.691 (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: 5
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -455.761560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.761560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.340225 (E_RNA)
where:
Base-Base interactions energy: -330.972
where: short stacking energy: -117.051
Base-Backbone interact. energy: -1.488
local terms energy: -123.880611
where:
bonds (distance) C4'-P energy: -21.219
bonds (distance) P-C4' energy: -24.820
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -20.214
tors. eta vs tors. theta energy: -32.137
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: 1, replica: 2
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -582.152266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.152266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.334545 (E_RNA)
where:
Base-Base interactions energy: -421.173
where: short stacking energy: -165.547
Base-Backbone interact. energy: -0.002
local terms energy: -161.159828
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -49.748
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: 2, replica: 6
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -587.152884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.152884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.336529 (E_RNA)
where:
Base-Base interactions energy: -422.263
where: short stacking energy: -167.215
Base-Backbone interact. energy: -0.017
local terms energy: -165.055745
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -49.111
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: 3
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -570.647465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.647465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.185861 (E_RNA)
where:
Base-Base interactions energy: -412.156
where: short stacking energy: -165.326
Base-Backbone interact. energy: -0.124
local terms energy: -159.934990
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -48.246
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -567.863062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.863062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.162889 (E_RNA)
where:
Base-Base interactions energy: -408.183
where: short stacking energy: -156.467
Base-Backbone interact. energy: -0.000
local terms energy: -159.979078
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -22.798
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -47.522
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: 5, replica: 4
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -555.919307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.154943 (E_RNA)
where:
Base-Base interactions energy: -400.780
where: short stacking energy: -152.425
Base-Backbone interact. energy: -0.001
local terms energy: -155.374058
where:
bonds (distance) C4'-P energy: -26.990
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -27.231
tors. eta vs tors. theta energy: -42.286
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: 1
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -543.549652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.549652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.340776 (E_RNA)
where:
Base-Base interactions energy: -398.375
where: short stacking energy: -150.652
Base-Backbone interact. energy: -0.001
local terms energy: -145.964193
where:
bonds (distance) C4'-P energy: -19.301
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -46.001
Dist. restrs. and SS energy: 0.791 (S_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: 284
Temperature: 1.200000
Total energy: -539.592756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.592756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.796827 (E_RNA)
where:
Base-Base interactions energy: -404.386
where: short stacking energy: -159.302
Base-Backbone interact. energy: -0.005
local terms energy: -135.405975
where:
bonds (distance) C4'-P energy: -18.653
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -30.270
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -46.465
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: 8, replica: 10
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -527.331727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.331727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.772313 (E_RNA)
where:
Base-Base interactions energy: -382.310
where: short stacking energy: -144.745
Base-Backbone interact. energy: -0.012
local terms energy: -146.140728
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -44.187
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -460.553424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.553424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.382039 (E_RNA)
where:
Base-Base interactions energy: -355.077
where: short stacking energy: -131.654
Base-Backbone interact. energy: 1.304
local terms energy: -118.977626
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -17.704
flat angles C4'-P-C4' energy: -23.163
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -33.191
Dist. restrs. and SS energy: 4.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.369 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -467.915344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.915344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.796254 (E_RNA)
where:
Base-Base interactions energy: -359.166
where: short stacking energy: -133.703
Base-Backbone interact. energy: 0.728
local terms energy: -110.358345
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -19.452
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -15.740
tors. eta vs tors. theta energy: -28.483
Dist. restrs. and SS energy: 0.881 (S_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: 285
Temperature: 0.900000
Total energy: -590.415359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.415359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.534914 (E_RNA)
where:
Base-Base interactions energy: -427.082
where: short stacking energy: -172.730
Base-Backbone interact. energy: -0.166
local terms energy: -163.286766
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -36.564
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -50.073
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: 285
Temperature: 0.950000
Total energy: -577.532973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.532973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.640174 (E_RNA)
where:
Base-Base interactions energy: -414.317
where: short stacking energy: -158.711
Base-Backbone interact. energy: -0.003
local terms energy: -163.319545
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -28.420
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -25.919
tors. eta vs tors. theta energy: -49.538
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: 3
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -578.498182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.498182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.766441 (E_RNA)
where:
Base-Base interactions energy: -417.840
where: short stacking energy: -163.886
Base-Backbone interact. energy: -0.081
local terms energy: -161.169819
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -33.416
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -45.851
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -568.614390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.614390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.836500 (E_RNA)
where:
Base-Base interactions energy: -423.062
where: short stacking energy: -169.375
Base-Backbone interact. energy: -0.020
local terms energy: -145.754500
where:
bonds (distance) C4'-P energy: -20.065
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -18.761
tors. eta vs tors. theta energy: -45.084
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: 8
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -561.411980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.411980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.707305 (E_RNA)
where:
Base-Base interactions energy: -409.863
where: short stacking energy: -161.609
Base-Backbone interact. energy: -0.002
local terms energy: -151.842411
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -25.411
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -44.471
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: 7
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -548.370631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.370631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.820565 (E_RNA)
where:
Base-Base interactions energy: -406.979
where: short stacking energy: -163.017
Base-Backbone interact. energy: -0.006
local terms energy: -141.835885
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -19.459
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -44.470
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: 1
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -545.943986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.943986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.459611 (E_RNA)
where:
Base-Base interactions energy: -404.266
where: short stacking energy: -154.169
Base-Backbone interact. energy: -0.280
local terms energy: -141.913952
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -40.785
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: 10
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -541.822981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.822981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.007398 (E_RNA)
where:
Base-Base interactions energy: -413.480
where: short stacking energy: -163.745
Base-Backbone interact. energy: -0.019
local terms energy: -128.507484
where:
bonds (distance) C4'-P energy: -21.468
bonds (distance) P-C4' energy: -18.388
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -43.725
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -470.586758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.586758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.039604 (E_RNA)
where:
Base-Base interactions energy: -349.122
where: short stacking energy: -129.867
Base-Backbone interact. energy: 0.012
local terms energy: -122.537996
where:
bonds (distance) C4'-P energy: -13.467
bonds (distance) P-C4' energy: -22.815
flat angles C4'-P-C4' energy: -27.472
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -34.182
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -467.743411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.743411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.310243 (E_RNA)
where:
Base-Base interactions energy: -344.906
where: short stacking energy: -126.394
Base-Backbone interact. energy: -0.873
local terms energy: -122.531168
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -23.323
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -33.818
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: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -589.377409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.377409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.543650 (E_RNA)
where:
Base-Base interactions energy: -421.781
where: short stacking energy: -173.077
Base-Backbone interact. energy: -0.031
local terms energy: -167.731956
where:
bonds (distance) C4'-P energy: -26.949
bonds (distance) P-C4' energy: -33.928
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -51.700
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: 6
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -587.168979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.168979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.492030 (E_RNA)
where:
Base-Base interactions energy: -418.393
where: short stacking energy: -167.585
Base-Backbone interact. energy: -0.002
local terms energy: -169.096774
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -34.983
flat angles P-C4'-P energy: -27.874
tors. eta vs tors. theta energy: -51.168
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: 4
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -567.012031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.012031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.054948 (E_RNA)
where:
Base-Base interactions energy: -413.744
where: short stacking energy: -163.821
Base-Backbone interact. energy: -0.005
local terms energy: -153.306304
where:
bonds (distance) C4'-P energy: -30.014
bonds (distance) P-C4' energy: -21.976
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -49.439
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -573.882672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.882672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.037397 (E_RNA)
where:
Base-Base interactions energy: -417.383
where: short stacking energy: -161.601
Base-Backbone interact. energy: -0.001
local terms energy: -156.719137
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -30.106
flat angles C4'-P-C4' energy: -32.902
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 0.155 (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: 7
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -553.194795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.828488 (E_RNA)
where:
Base-Base interactions energy: -403.824
where: short stacking energy: -163.214
Base-Backbone interact. energy: -0.002
local terms energy: -150.003076
where:
bonds (distance) C4'-P energy: -22.194
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -44.412
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: 6, replica: 8
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -553.395855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.395855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.783899 (E_RNA)
where:
Base-Base interactions energy: -402.624
where: short stacking energy: -160.946
Base-Backbone interact. energy: -0.002
local terms energy: -151.221655
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -21.885
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -48.292
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -528.125732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.125732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.341592 (E_RNA)
where:
Base-Base interactions energy: -399.285
where: short stacking energy: -150.415
Base-Backbone interact. energy: -0.026
local terms energy: -129.462465
where:
bonds (distance) C4'-P energy: -22.344
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -17.604
tors. eta vs tors. theta energy: -40.331
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -533.779133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.779133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.290644 (E_RNA)
where:
Base-Base interactions energy: -394.413
where: short stacking energy: -152.662
Base-Backbone interact. energy: -0.016
local terms energy: -139.861843
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -21.663
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -43.439
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: 5
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -473.434181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.434181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.959087 (E_RNA)
where:
Base-Base interactions energy: -345.855
where: short stacking energy: -127.471
Base-Backbone interact. energy: 0.533
local terms energy: -128.637001
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -21.622
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -15.801
tors. eta vs tors. theta energy: -36.115
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: 10, replica: 9
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -474.303392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.303392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.577115 (E_RNA)
where:
Base-Base interactions energy: -356.337
where: short stacking energy: -134.431
Base-Backbone interact. energy: 1.219
local terms energy: -120.563709
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -15.765
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -35.427
Dist. restrs. and SS energy: 1.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -582.614069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.614069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.752952 (E_RNA)
where:
Base-Base interactions energy: -430.130
where: short stacking energy: -171.842
Base-Backbone interact. energy: -0.004
local terms energy: -153.624883
where:
bonds (distance) C4'-P energy: -20.778
bonds (distance) P-C4' energy: -28.489
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -49.611
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -579.322508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.322508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.631989 (E_RNA)
where:
Base-Base interactions energy: -414.734
where: short stacking energy: -160.813
Base-Backbone interact. energy: -0.103
local terms energy: -164.795182
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -47.791
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: 4
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -568.583294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.583294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.916394 (E_RNA)
where:
Base-Base interactions energy: -408.780
where: short stacking energy: -160.154
Base-Backbone interact. energy: -0.221
local terms energy: -160.171945
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -33.098
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -563.348075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.348075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.467257 (E_RNA)
where:
Base-Base interactions energy: -411.646
where: short stacking energy: -164.031
Base-Backbone interact. energy: -0.002
local terms energy: -152.807081
where:
bonds (distance) C4'-P energy: -18.469
bonds (distance) P-C4' energy: -29.842
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -45.846
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -553.170674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.170674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.518655 (E_RNA)
where:
Base-Base interactions energy: -405.831
where: short stacking energy: -156.752
Base-Backbone interact. energy: -0.031
local terms energy: -147.656060
where:
bonds (distance) C4'-P energy: -29.198
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -43.395
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: 10
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -541.151151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.151151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.612422 (E_RNA)
where:
Base-Base interactions energy: -392.492
where: short stacking energy: -153.899
Base-Backbone interact. energy: -0.006
local terms energy: -149.114744
where:
bonds (distance) C4'-P energy: -20.522
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -45.404
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: 287
Temperature: 1.200000
Total energy: -549.227599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.454970 (E_RNA)
where:
Base-Base interactions energy: -410.507
where: short stacking energy: -162.559
Base-Backbone interact. energy: -0.042
local terms energy: -138.906028
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -44.218
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: 8, replica: 1
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -530.871496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.871496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.232997 (E_RNA)
where:
Base-Base interactions energy: -390.802
where: short stacking energy: -147.230
Base-Backbone interact. energy: -0.113
local terms energy: -140.849249
where:
bonds (distance) C4'-P energy: -20.902
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -24.623
tors. eta vs tors. theta energy: -41.399
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -465.819257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.819257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.235909 (E_RNA)
where:
Base-Base interactions energy: -343.072
where: short stacking energy: -124.038
Base-Backbone interact. energy: -0.072
local terms energy: -127.091783
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -18.949
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -32.463
Dist. restrs. and SS energy: 4.417 (S_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: 287
Temperature: 1.350000
Total energy: -470.790053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.790053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.334403 (E_RNA)
where:
Base-Base interactions energy: -350.444
where: short stacking energy: -126.898
Base-Backbone interact. energy: 0.918
local terms energy: -121.808005
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -21.167
flat angles C4'-P-C4' energy: -24.378
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -32.196
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: 1, replica: 2
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -571.376194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.376194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.437396 (E_RNA)
where:
Base-Base interactions energy: -410.938
where: short stacking energy: -158.861
Base-Backbone interact. energy: 3.104
local terms energy: -164.281878
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -34.616
flat angles P-C4'-P energy: -25.178
tors. eta vs tors. theta energy: -44.999
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -582.529610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.529610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.768917 (E_RNA)
where:
Base-Base interactions energy: -420.780
where: short stacking energy: -166.549
Base-Backbone interact. energy: -0.001
local terms energy: -161.988538
where:
bonds (distance) C4'-P energy: -24.377
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -33.185
flat angles P-C4'-P energy: -26.932
tors. eta vs tors. theta energy: -47.983
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: 4
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -581.986484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.986484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.204350 (E_RNA)
where:
Base-Base interactions energy: -419.468
where: short stacking energy: -167.154
Base-Backbone interact. energy: 0.508
local terms energy: -163.244298
where:
bonds (distance) C4'-P energy: -25.484
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -48.078
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: 3
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -563.745498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.745498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.866194 (E_RNA)
where:
Base-Base interactions energy: -406.052
where: short stacking energy: -157.708
Base-Backbone interact. energy: -0.243
local terms energy: -157.597259
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -45.156
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -549.564093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.564093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.649031 (E_RNA)
where:
Base-Base interactions energy: -411.796
where: short stacking energy: -162.638
Base-Backbone interact. energy: -0.045
local terms energy: -137.807882
where:
bonds (distance) C4'-P energy: -22.802
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -21.377
tors. eta vs tors. theta energy: -46.770
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: 6, replica: 7
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -550.353307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.353307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.814383 (E_RNA)
where:
Base-Base interactions energy: -401.848
where: short stacking energy: -151.818
Base-Backbone interact. energy: -0.595
local terms energy: -148.370763
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -44.319
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: 1
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -547.951024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.951024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.431866 (E_RNA)
where:
Base-Base interactions energy: -403.915
where: short stacking energy: -161.726
Base-Backbone interact. energy: -0.002
local terms energy: -144.515364
where:
bonds (distance) C4'-P energy: -21.489
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -48.862
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: 8, replica: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -539.829404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.829404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.254764 (E_RNA)
where:
Base-Base interactions energy: -386.928
where: short stacking energy: -148.279
Base-Backbone interact. energy: -0.512
local terms energy: -152.814916
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -50.783
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: 9, replica: 9
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -483.636901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.636901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.929259 (E_RNA)
where:
Base-Base interactions energy: -353.590
where: short stacking energy: -128.018
Base-Backbone interact. energy: 1.371
local terms energy: -132.710103
where:
bonds (distance) C4'-P energy: -22.773
bonds (distance) P-C4' energy: -23.656
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -34.001
Dist. restrs. and SS energy: 1.292 (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: 5
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -456.703318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.703318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.280920 (E_RNA)
where:
Base-Base interactions energy: -333.542
where: short stacking energy: -122.260
Base-Backbone interact. energy: 2.060
local terms energy: -125.799324
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -23.307
flat angles C4'-P-C4' energy: -23.525
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: -36.547
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: 2
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -583.606696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.606696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.827092 (E_RNA)
where:
Base-Base interactions energy: -421.272
where: short stacking energy: -168.357
Base-Backbone interact. energy: -0.003
local terms energy: -164.707343
where:
bonds (distance) C4'-P energy: -29.173
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -585.846938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.129332 (E_RNA)
where:
Base-Base interactions energy: -429.568
where: short stacking energy: -168.594
Base-Backbone interact. energy: -0.091
local terms energy: -156.470841
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -25.851
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -48.482
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: 3, replica: 6
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -578.770788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.210091 (E_RNA)
where:
Base-Base interactions energy: -413.750
where: short stacking energy: -165.152
Base-Backbone interact. energy: -0.321
local terms energy: -165.139839
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -47.413
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: 4, replica: 10
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -573.071518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.071518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.206690 (E_RNA)
where:
Base-Base interactions energy: -419.042
where: short stacking energy: -163.059
Base-Backbone interact. energy: -0.582
local terms energy: -153.583500
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -19.946
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -49.573
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: 3
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -561.927900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.927900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.671377 (E_RNA)
where:
Base-Base interactions energy: -408.362
where: short stacking energy: -162.892
Base-Backbone interact. energy: -0.279
local terms energy: -154.030989
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -20.958
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -26.697
tors. eta vs tors. theta energy: -48.490
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: 6, replica: 1
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -550.142907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.142907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.250710 (E_RNA)
where:
Base-Base interactions energy: -406.353
where: short stacking energy: -155.580
Base-Backbone interact. energy: -0.002
local terms energy: -143.895419
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -24.145
flat angles C4'-P-C4' energy: -29.680
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -44.330
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -546.109776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.109776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.767957 (E_RNA)
where:
Base-Base interactions energy: -402.031
where: short stacking energy: -155.656
Base-Backbone interact. energy: -0.003
local terms energy: -144.733834
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -12.746
tors. eta vs tors. theta energy: -46.475
Dist. restrs. and SS energy: 0.658 (S_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: 289
Temperature: 1.250000
Total energy: -548.587397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.587397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.066824 (E_RNA)
where:
Base-Base interactions energy: -400.116
where: short stacking energy: -156.682
Base-Backbone interact. energy: -0.404
local terms energy: -148.545960
where:
bonds (distance) C4'-P energy: -21.070
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -25.628
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -47.890
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: 9, replica: 9
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -511.769657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.769657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.795361 (E_RNA)
where:
Base-Base interactions energy: -361.243
where: short stacking energy: -138.277
Base-Backbone interact. energy: 0.459
local terms energy: -152.011835
where:
bonds (distance) C4'-P energy: -30.978
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -39.168
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -458.468465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.468465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.723435 (E_RNA)
where:
Base-Base interactions energy: -351.935
where: short stacking energy: -132.246
Base-Backbone interact. energy: 0.391
local terms energy: -108.179964
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -6.978
flat angles C4'-P-C4' energy: -24.805
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -35.966
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: 4
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -589.470700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.470700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.605763 (E_RNA)
where:
Base-Base interactions energy: -428.963
where: short stacking energy: -167.534
Base-Backbone interact. energy: -0.004
local terms energy: -160.638830
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -36.929
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -50.000
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: 2
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -577.060710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.060710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.360414 (E_RNA)
where:
Base-Base interactions energy: -412.505
where: short stacking energy: -161.926
Base-Backbone interact. energy: -0.788
local terms energy: -164.067222
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -25.820
tors. eta vs tors. theta energy: -48.334
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -569.927092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.927092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.326815 (E_RNA)
where:
Base-Base interactions energy: -410.527
where: short stacking energy: -163.350
Base-Backbone interact. energy: -0.053
local terms energy: -159.747238
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -47.769
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: 4, replica: 10
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -572.936140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.936140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.969995 (E_RNA)
where:
Base-Base interactions energy: -417.889
where: short stacking energy: -165.655
Base-Backbone interact. energy: -0.001
local terms energy: -155.079657
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -21.629
tors. eta vs tors. theta energy: -45.623
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: 3
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -558.050493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.050493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.263046 (E_RNA)
where:
Base-Base interactions energy: -404.031
where: short stacking energy: -164.590
Base-Backbone interact. energy: -0.002
local terms energy: -154.358077
where:
bonds (distance) C4'-P energy: -22.791
bonds (distance) P-C4' energy: -23.706
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -47.725
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -547.693943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.693943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.100892 (E_RNA)
where:
Base-Base interactions energy: -401.367
where: short stacking energy: -157.043
Base-Backbone interact. energy: -0.011
local terms energy: -146.723596
where:
bonds (distance) C4'-P energy: -23.161
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -26.068
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -46.768
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: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -543.356322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.356322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.535190 (E_RNA)
where:
Base-Base interactions energy: -396.018
where: short stacking energy: -155.766
Base-Backbone interact. energy: -0.000
local terms energy: -148.357427
where:
bonds (distance) C4'-P energy: -22.066
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -529.624235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.624235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.784251 (E_RNA)
where:
Base-Base interactions energy: -387.362
where: short stacking energy: -149.764
Base-Backbone interact. energy: -0.092
local terms energy: -142.329739
where:
bonds (distance) C4'-P energy: -22.668
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -45.308
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -460.102977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.102977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.377372 (E_RNA)
where:
Base-Base interactions energy: -345.375
where: short stacking energy: -130.309
Base-Backbone interact. energy: -0.085
local terms energy: -115.918214
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -15.943
flat angles C4'-P-C4' energy: -24.307
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -30.301
Dist. restrs. and SS energy: 1.274 (S_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: 290
Temperature: 1.350000
Total energy: -479.718546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.718546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.077981 (E_RNA)
where:
Base-Base interactions energy: -353.958
where: short stacking energy: -128.762
Base-Backbone interact. energy: 2.207
local terms energy: -128.327285
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -27.404
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -33.987
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: 4
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -584.944481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.054845 (E_RNA)
where:
Base-Base interactions energy: -429.835
where: short stacking energy: -169.185
Base-Backbone interact. energy: -0.003
local terms energy: -155.422612
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -51.386
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -575.930524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.930524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.986434 (E_RNA)
where:
Base-Base interactions energy: -425.261
where: short stacking energy: -162.972
Base-Backbone interact. energy: -0.004
local terms energy: -150.721266
where:
bonds (distance) C4'-P energy: -17.834
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -35.351
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -45.581
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: 2
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -563.792567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.792567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.613790 (E_RNA)
where:
Base-Base interactions energy: -400.476
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.146
local terms energy: -163.991435
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -31.545
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -23.131
tors. eta vs tors. theta energy: -45.746
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: 4, replica: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -550.532831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.752531 (E_RNA)
where:
Base-Base interactions energy: -400.833
where: short stacking energy: -157.414
Base-Backbone interact. energy: -0.006
local terms energy: -150.784360
where:
bonds (distance) C4'-P energy: -25.825
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -45.230
Dist. restrs. and SS energy: 0.220 (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: 3
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -554.687269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.687269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.219345 (E_RNA)
where:
Base-Base interactions energy: -403.086
where: short stacking energy: -153.760
Base-Backbone interact. energy: -0.472
local terms energy: -151.661246
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -24.218
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -47.103
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: 6, replica: 8
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -553.296224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.296224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.424541 (E_RNA)
where:
Base-Base interactions energy: -412.722
where: short stacking energy: -158.979
Base-Backbone interact. energy: -0.009
local terms energy: -140.692934
where:
bonds (distance) C4'-P energy: -19.242
bonds (distance) P-C4' energy: -23.215
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -22.116
tors. eta vs tors. theta energy: -46.792
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: 7, replica: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -538.797442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.797442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.165189 (E_RNA)
where:
Base-Base interactions energy: -386.500
where: short stacking energy: -152.176
Base-Backbone interact. energy: -0.002
local terms energy: -152.662816
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -22.267
tors. eta vs tors. theta energy: -45.590
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: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -534.606911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.606911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.097325 (E_RNA)
where:
Base-Base interactions energy: -398.006
where: short stacking energy: -151.885
Base-Backbone interact. energy: -0.002
local terms energy: -137.089298
where:
bonds (distance) C4'-P energy: -16.841
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -42.411
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: 9, replica: 5
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -498.747930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.747930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.442152 (E_RNA)
where:
Base-Base interactions energy: -368.304
where: short stacking energy: -136.201
Base-Backbone interact. energy: 1.723
local terms energy: -132.861873
where:
bonds (distance) C4'-P energy: -24.435
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -33.731
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: 10, replica: 9
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -472.147859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.147859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.759458 (E_RNA)
where:
Base-Base interactions energy: -351.359
where: short stacking energy: -125.734
Base-Backbone interact. energy: 3.802
local terms energy: -125.655635
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -23.744
flat angles C4'-P-C4' energy: -23.499
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -35.865
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -589.217148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.217148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.419082 (E_RNA)
where:
Base-Base interactions energy: -421.856
where: short stacking energy: -165.145
Base-Backbone interact. energy: -0.124
local terms energy: -167.438990
where:
bonds (distance) C4'-P energy: -31.199
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -49.031
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: 2, replica: 4
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -577.554801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.554801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.748760 (E_RNA)
where:
Base-Base interactions energy: -419.441
where: short stacking energy: -170.368
Base-Backbone interact. energy: 0.126
local terms energy: -158.433523
where:
bonds (distance) C4'-P energy: -29.884
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -50.485
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: 3, replica: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -572.587881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.587881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.667663 (E_RNA)
where:
Base-Base interactions energy: -422.055
where: short stacking energy: -167.644
Base-Backbone interact. energy: 2.353
local terms energy: -152.965588
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -21.742
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -48.015
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: 292
Temperature: 1.050000
Total energy: -559.399297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.399297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.772619 (E_RNA)
where:
Base-Base interactions energy: -405.576
where: short stacking energy: -156.359
Base-Backbone interact. energy: -0.065
local terms energy: -154.131022
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -45.339
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: 3
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -554.052080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.052080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.249454 (E_RNA)
where:
Base-Base interactions energy: -411.849
where: short stacking energy: -157.431
Base-Backbone interact. energy: -0.360
local terms energy: -142.102677
where:
bonds (distance) C4'-P energy: -21.708
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -34.122
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -45.314
Dist. restrs. and SS energy: 0.197 (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: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -548.553890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.553890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.865448 (E_RNA)
where:
Base-Base interactions energy: -409.305
where: short stacking energy: -158.368
Base-Backbone interact. energy: -0.021
local terms energy: -139.539210
where:
bonds (distance) C4'-P energy: -16.033
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -46.604
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: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -546.294227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.294227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.787937 (E_RNA)
where:
Base-Base interactions energy: -394.560
where: short stacking energy: -154.750
Base-Backbone interact. energy: -1.762
local terms energy: -150.466184
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -29.873
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -46.558
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: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -532.692575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.692575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.001074 (E_RNA)
where:
Base-Base interactions energy: -386.659
where: short stacking energy: -151.739
Base-Backbone interact. energy: -0.220
local terms energy: -146.121578
where:
bonds (distance) C4'-P energy: -21.530
bonds (distance) P-C4' energy: -23.948
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -46.295
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: 5
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -476.401740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.401740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.999166 (E_RNA)
where:
Base-Base interactions energy: -348.840
where: short stacking energy: -128.688
Base-Backbone interact. energy: 1.466
local terms energy: -129.625816
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -35.041
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: 10, replica: 9
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -479.763549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.763549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.192464 (E_RNA)
where:
Base-Base interactions energy: -341.694
where: short stacking energy: -128.420
Base-Backbone interact. energy: -0.403
local terms energy: -138.095299
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -22.055
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -15.224
tors. eta vs tors. theta energy: -40.291
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: 1, replica: 6
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -592.819027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.819027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.062930 (E_RNA)
where:
Base-Base interactions energy: -425.043
where: short stacking energy: -168.219
Base-Backbone interact. energy: -0.002
local terms energy: -168.017831
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -27.011
tors. eta vs tors. theta energy: -49.075
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: 10
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -572.818999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.818999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.825894 (E_RNA)
where:
Base-Base interactions energy: -418.112
where: short stacking energy: -162.153
Base-Backbone interact. energy: -0.008
local terms energy: -154.705876
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -22.464
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -49.156
Dist. restrs. and SS energy: 0.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -570.716828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.716828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.777485 (E_RNA)
where:
Base-Base interactions energy: -408.524
where: short stacking energy: -163.447
Base-Backbone interact. energy: -0.272
local terms energy: -162.901060
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -23.486
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -554.675567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.675567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.239383 (E_RNA)
where:
Base-Base interactions energy: -410.002
where: short stacking energy: -168.198
Base-Backbone interact. energy: -0.001
local terms energy: -146.396103
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -21.104
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -47.452
Dist. restrs. and SS energy: 1.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -553.620480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.620480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.070350 (E_RNA)
where:
Base-Base interactions energy: -400.973
where: short stacking energy: -156.541
Base-Backbone interact. energy: -0.062
local terms energy: -153.035128
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -48.013
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: 6, replica: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -553.728428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.728428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.050428 (E_RNA)
where:
Base-Base interactions energy: -399.103
where: short stacking energy: -152.929
Base-Backbone interact. energy: -0.041
local terms energy: -154.906576
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -46.792
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: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -534.025319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.025319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.289356 (E_RNA)
where:
Base-Base interactions energy: -395.260
where: short stacking energy: -154.991
Base-Backbone interact. energy: -0.001
local terms energy: -139.028479
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -22.253
flat angles P-C4'-P energy: -20.907
tors. eta vs tors. theta energy: -42.963
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: 7
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -538.326145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.326145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.492040 (E_RNA)
where:
Base-Base interactions energy: -403.106
where: short stacking energy: -152.692
Base-Backbone interact. energy: -0.012
local terms energy: -135.374201
where:
bonds (distance) C4'-P energy: -16.794
bonds (distance) P-C4' energy: -22.631
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -43.704
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: 9, replica: 5
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -479.602612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.602612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.241785 (E_RNA)
where:
Base-Base interactions energy: -355.276
where: short stacking energy: -128.878
Base-Backbone interact. energy: 2.637
local terms energy: -127.602998
where:
bonds (distance) C4'-P energy: -20.322
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -34.078
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: 10, replica: 9
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -467.166379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.166379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.543340 (E_RNA)
where:
Base-Base interactions energy: -350.674
where: short stacking energy: -122.347
Base-Backbone interact. energy: 6.377
local terms energy: -123.245944
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -30.382
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: 6
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -595.205337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.205337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.300325 (E_RNA)
where:
Base-Base interactions energy: -430.441
where: short stacking energy: -168.468
Base-Backbone interact. energy: -0.122
local terms energy: -164.839506
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -27.945
tors. eta vs tors. theta energy: -50.572
Dist. restrs. and SS energy: 0.095 (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: 10
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -576.016502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.016502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.163243 (E_RNA)
where:
Base-Base interactions energy: -417.393
where: short stacking energy: -161.612
Base-Backbone interact. energy: -0.007
local terms energy: -160.037810
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -33.657
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -50.050
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -562.918685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.918685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.277210 (E_RNA)
where:
Base-Base interactions energy: -411.702
where: short stacking energy: -165.314
Base-Backbone interact. energy: -0.447
local terms energy: -151.309685
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -22.182
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -567.359459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.359459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.445093 (E_RNA)
where:
Base-Base interactions energy: -413.234
where: short stacking energy: -164.146
Base-Backbone interact. energy: -0.578
local terms energy: -154.434848
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -23.837
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -562.120568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.120568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.513071 (E_RNA)
where:
Base-Base interactions energy: -409.556
where: short stacking energy: -164.656
Base-Backbone interact. energy: -0.009
local terms energy: -152.947805
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -23.339
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -46.824
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: 6, replica: 8
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -548.180367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.180367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.627555 (E_RNA)
where:
Base-Base interactions energy: -404.961
where: short stacking energy: -157.587
Base-Backbone interact. energy: -0.002
local terms energy: -143.663931
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -24.917
flat angles C4'-P-C4' energy: -25.122
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -45.184
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: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -542.674933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.674933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.290131 (E_RNA)
where:
Base-Base interactions energy: -389.855
where: short stacking energy: -154.452
Base-Backbone interact. energy: -0.044
local terms energy: -153.391875
where:
bonds (distance) C4'-P energy: -19.160
bonds (distance) P-C4' energy: -30.858
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -46.824
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: 8, replica: 7
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -534.638065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.638065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.708495 (E_RNA)
where:
Base-Base interactions energy: -398.967
where: short stacking energy: -148.132
Base-Backbone interact. energy: -0.002
local terms energy: -135.739558
where:
bonds (distance) C4'-P energy: -14.133
bonds (distance) P-C4' energy: -22.788
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -46.033
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -464.379949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.379949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.150247 (E_RNA)
where:
Base-Base interactions energy: -346.318
where: short stacking energy: -122.080
Base-Backbone interact. energy: -0.321
local terms energy: -118.511115
where:
bonds (distance) C4'-P energy: -16.247
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -32.232
Dist. restrs. and SS energy: 0.770 (S_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: 294
Temperature: 1.350000
Total energy: -472.482733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.482733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.672585 (E_RNA)
where:
Base-Base interactions energy: -354.167
where: short stacking energy: -128.534
Base-Backbone interact. energy: 2.672
local terms energy: -121.177503
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -15.347
flat angles C4'-P-C4' energy: -25.501
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -34.442
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: 1, replica: 6
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -592.101376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.101376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.305101 (E_RNA)
where:
Base-Base interactions energy: -428.564
where: short stacking energy: -167.191
Base-Backbone interact. energy: -0.001
local terms energy: -163.740960
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -31.813
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -50.228
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: 2, replica: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -583.668277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.668277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.858665 (E_RNA)
where:
Base-Base interactions energy: -426.463
where: short stacking energy: -168.476
Base-Backbone interact. energy: -0.317
local terms energy: -157.078688
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -50.035
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: 2
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -576.673321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.673321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.925281 (E_RNA)
where:
Base-Base interactions energy: -420.289
where: short stacking energy: -160.997
Base-Backbone interact. energy: 1.279
local terms energy: -157.915053
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -26.134
tors. eta vs tors. theta energy: -47.248
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: 4, replica: 4
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -563.485534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.485534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.085090 (E_RNA)
where:
Base-Base interactions energy: -411.869
where: short stacking energy: -164.495
Base-Backbone interact. energy: -0.174
local terms energy: -152.465970
where:
bonds (distance) C4'-P energy: -19.555
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -24.048
tors. eta vs tors. theta energy: -46.720
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -562.720725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.720725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.922475 (E_RNA)
where:
Base-Base interactions energy: -408.137
where: short stacking energy: -158.401
Base-Backbone interact. energy: -0.006
local terms energy: -154.849579
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -45.329
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -546.709649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.709649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.842218 (E_RNA)
where:
Base-Base interactions energy: -406.192
where: short stacking energy: -155.360
Base-Backbone interact. energy: -0.127
local terms energy: -140.523012
where:
bonds (distance) C4'-P energy: -28.690
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -40.951
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: 8
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -551.306413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.306413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.469839 (E_RNA)
where:
Base-Base interactions energy: -411.504
where: short stacking energy: -160.474
Base-Backbone interact. energy: -0.529
local terms energy: -139.653364
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -24.276
flat angles P-C4'-P energy: -17.867
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -536.088773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.088773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.280318 (E_RNA)
where:
Base-Base interactions energy: -402.002
where: short stacking energy: -159.146
Base-Backbone interact. energy: -0.079
local terms energy: -134.198924
where:
bonds (distance) C4'-P energy: -26.188
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -42.563
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: 9
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -457.846467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.846467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.292545 (E_RNA)
where:
Base-Base interactions energy: -328.245
where: short stacking energy: -122.459
Base-Backbone interact. energy: 0.561
local terms energy: -135.612018
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -20.416
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -19.062
tors. eta vs tors. theta energy: -35.786
Dist. restrs. and SS energy: 5.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -458.792025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.792025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.475917 (E_RNA)
where:
Base-Base interactions energy: -339.702
where: short stacking energy: -122.527
Base-Backbone interact. energy: 0.090
local terms energy: -120.863063
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -19.312
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -16.627
tors. eta vs tors. theta energy: -33.788
Dist. restrs. and SS energy: 1.684 (S_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: 296
Temperature: 0.900000
Total energy: -587.429966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.429966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.750429 (E_RNA)
where:
Base-Base interactions energy: -424.281
where: short stacking energy: -164.633
Base-Backbone interact. energy: -0.001
local terms energy: -164.150131
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -35.703
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -50.443
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -589.025447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.025447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.308352 (E_RNA)
where:
Base-Base interactions energy: -419.975
where: short stacking energy: -166.152
Base-Backbone interact. energy: -0.000
local terms energy: -169.576824
where:
bonds (distance) C4'-P energy: -30.682
bonds (distance) P-C4' energy: -31.519
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -29.325
tors. eta vs tors. theta energy: -47.284
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -576.445315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.445315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.759202 (E_RNA)
where:
Base-Base interactions energy: -416.798
where: short stacking energy: -164.205
Base-Backbone interact. energy: -0.002
local terms energy: -159.959107
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -27.196
tors. eta vs tors. theta energy: -46.867
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -560.675035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.675035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.008539 (E_RNA)
where:
Base-Base interactions energy: -409.227
where: short stacking energy: -159.805
Base-Backbone interact. energy: -0.010
local terms energy: -151.770998
where:
bonds (distance) C4'-P energy: -31.941
bonds (distance) P-C4' energy: -26.228
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -18.355
tors. eta vs tors. theta energy: -47.216
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: 296
Temperature: 1.100000
Total energy: -559.220052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.220052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.966068 (E_RNA)
where:
Base-Base interactions energy: -422.746
where: short stacking energy: -166.823
Base-Backbone interact. energy: -0.001
local terms energy: -137.219286
where:
bonds (distance) C4'-P energy: -16.111
bonds (distance) P-C4' energy: -23.160
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -18.760
tors. eta vs tors. theta energy: -48.793
Dist. restrs. and SS energy: 0.746 (S_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: 296
Temperature: 1.150000
Total energy: -556.270322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.270322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.751578 (E_RNA)
where:
Base-Base interactions energy: -409.580
where: short stacking energy: -156.997
Base-Backbone interact. energy: -0.288
local terms energy: -147.570690
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -47.532
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -540.561034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.561034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.661365 (E_RNA)
where:
Base-Base interactions energy: -392.477
where: short stacking energy: -155.650
Base-Backbone interact. energy: -0.010
local terms energy: -148.174656
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -539.514750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.514750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.712226 (E_RNA)
where:
Base-Base interactions energy: -408.783
where: short stacking energy: -160.785
Base-Backbone interact. energy: -0.002
local terms energy: -131.939718
where:
bonds (distance) C4'-P energy: -13.402
bonds (distance) P-C4' energy: -28.247
flat angles C4'-P-C4' energy: -26.766
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.197 (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: 5
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -470.525024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.525024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.065480 (E_RNA)
where:
Base-Base interactions energy: -357.710
where: short stacking energy: -133.525
Base-Backbone interact. energy: -0.389
local terms energy: -112.966416
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -21.150
flat angles C4'-P-C4' energy: -23.309
flat angles P-C4'-P energy: -14.918
tors. eta vs tors. theta energy: -33.787
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: 9
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -481.483336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.483336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.212678 (E_RNA)
where:
Base-Base interactions energy: -352.846
where: short stacking energy: -128.589
Base-Backbone interact. energy: -0.920
local terms energy: -129.446217
where:
bonds (distance) C4'-P energy: -21.478
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -34.334
Dist. restrs. and SS energy: 1.729 (S_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: 297
Temperature: 0.900000
Total energy: -587.018641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.018641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.266618 (E_RNA)
where:
Base-Base interactions energy: -422.826
where: short stacking energy: -165.443
Base-Backbone interact. energy: -0.001
local terms energy: -164.489000
where:
bonds (distance) C4'-P energy: -25.963
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -34.941
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -592.669073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.669073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.245699 (E_RNA)
where:
Base-Base interactions energy: -434.051
where: short stacking energy: -171.562
Base-Backbone interact. energy: -0.211
local terms energy: -158.997965
where:
bonds (distance) C4'-P energy: -26.681
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -47.871
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -571.711911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.711911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.740525 (E_RNA)
where:
Base-Base interactions energy: -414.121
where: short stacking energy: -156.725
Base-Backbone interact. energy: -0.041
local terms energy: -157.578527
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -33.433
flat angles P-C4'-P energy: -26.256
tors. eta vs tors. theta energy: -44.862
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: 4, replica: 3
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -583.016148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.016148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.152287 (E_RNA)
where:
Base-Base interactions energy: -421.047
where: short stacking energy: -169.137
Base-Backbone interact. energy: -0.005
local terms energy: -162.920192
where:
bonds (distance) C4'-P energy: -31.244
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -33.475
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -51.868
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -554.279283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.279283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.425467 (E_RNA)
where:
Base-Base interactions energy: -401.792
where: short stacking energy: -158.219
Base-Backbone interact. energy: -0.280
local terms energy: -152.353589
where:
bonds (distance) C4'-P energy: -30.002
bonds (distance) P-C4' energy: -30.190
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -43.693
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: 297
Temperature: 1.150000
Total energy: -559.319185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.319185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.638367 (E_RNA)
where:
Base-Base interactions energy: -405.418
where: short stacking energy: -159.506
Base-Backbone interact. energy: -0.003
local terms energy: -154.217562
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -47.856
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: 7, replica: 7
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -556.756402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.756402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.004948 (E_RNA)
where:
Base-Base interactions energy: -407.021
where: short stacking energy: -161.712
Base-Backbone interact. energy: -0.215
local terms energy: -149.768244
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -25.009
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -47.811
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: 8, replica: 5
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -479.770304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.770304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.307838 (E_RNA)
where:
Base-Base interactions energy: -368.543
where: short stacking energy: -137.364
Base-Backbone interact. energy: -1.920
local terms energy: -110.844473
where:
bonds (distance) C4'-P energy: -18.006
bonds (distance) P-C4' energy: -17.994
flat angles C4'-P-C4' energy: -22.971
flat angles P-C4'-P energy: -17.894
tors. eta vs tors. theta energy: -33.980
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -530.133642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.133642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.695528 (E_RNA)
where:
Base-Base interactions energy: -400.806
where: short stacking energy: -156.269
Base-Backbone interact. energy: -0.158
local terms energy: -129.731986
where:
bonds (distance) C4'-P energy: -18.972
bonds (distance) P-C4' energy: -19.124
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -45.359
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: 10, replica: 9
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -459.943501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.943501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.168218 (E_RNA)
where:
Base-Base interactions energy: -337.171
where: short stacking energy: -121.489
Base-Backbone interact. energy: 0.418
local terms energy: -126.415678
where:
bonds (distance) C4'-P energy: -22.612
bonds (distance) P-C4' energy: -21.254
flat angles C4'-P-C4' energy: -25.984
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -38.544
Dist. restrs. and SS energy: 3.225 (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: 10
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -588.453162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.453162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.574422 (E_RNA)
where:
Base-Base interactions energy: -425.223
where: short stacking energy: -165.765
Base-Backbone interact. energy: -0.100
local terms energy: -163.251778
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -27.702
tors. eta vs tors. theta energy: -50.501
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: 2
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -582.173295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.173295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.445445 (E_RNA)
where:
Base-Base interactions energy: -413.940
where: short stacking energy: -163.481
Base-Backbone interact. energy: 0.474
local terms energy: -168.979793
where:
bonds (distance) C4'-P energy: -32.815
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -47.543
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: 3
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -577.470376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.470376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.501461 (E_RNA)
where:
Base-Base interactions energy: -420.865
where: short stacking energy: -168.292
Base-Backbone interact. energy: -0.004
local terms energy: -157.068156
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -50.322
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -556.431984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.431984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.615750 (E_RNA)
where:
Base-Base interactions energy: -412.452
where: short stacking energy: -163.015
Base-Backbone interact. energy: -0.553
local terms energy: -143.610025
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -14.995
tors. eta vs tors. theta energy: -45.513
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: 1
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -563.214300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.214300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.013866 (E_RNA)
where:
Base-Base interactions energy: -410.632
where: short stacking energy: -162.582
Base-Backbone interact. energy: -0.001
local terms energy: -153.380658
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -27.096
tors. eta vs tors. theta energy: -46.741
Dist. restrs. and SS energy: 0.800 (S_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: 298
Temperature: 1.150000
Total energy: -556.536753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.536753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.766490 (E_RNA)
where:
Base-Base interactions energy: -407.694
where: short stacking energy: -161.378
Base-Backbone interact. energy: -0.002
local terms energy: -149.865708
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.230 (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: 7
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -552.874818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.874818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.961698 (E_RNA)
where:
Base-Base interactions energy: -409.177
where: short stacking energy: -160.083
Base-Backbone interact. energy: -0.005
local terms energy: -143.779736
where:
bonds (distance) C4'-P energy: -17.490
bonds (distance) P-C4' energy: -27.179
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -49.639
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -486.942708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.942708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.831211 (E_RNA)
where:
Base-Base interactions energy: -368.053
where: short stacking energy: -139.397
Base-Backbone interact. energy: 1.175
local terms energy: -120.952934
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -16.545
flat angles C4'-P-C4' energy: -20.380
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -35.623
Dist. restrs. and SS energy: 0.889 (S_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: 298
Temperature: 1.300000
Total energy: -538.218614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.218614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.378096 (E_RNA)
where:
Base-Base interactions energy: -400.872
where: short stacking energy: -151.629
Base-Backbone interact. energy: -0.008
local terms energy: -137.498036
where:
bonds (distance) C4'-P energy: -14.164
bonds (distance) P-C4' energy: -23.336
flat angles C4'-P-C4' energy: -30.472
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -44.508
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -477.361481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.361481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.836844 (E_RNA)
where:
Base-Base interactions energy: -355.076
where: short stacking energy: -137.146
Base-Backbone interact. energy: 1.050
local terms energy: -123.810253
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -19.656
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -37.426
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -584.176554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.176554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.293834 (E_RNA)
where:
Base-Base interactions energy: -424.294
where: short stacking energy: -165.466
Base-Backbone interact. energy: -0.151
local terms energy: -159.848790
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -30.173
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -44.375
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: 3
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -582.658088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.658088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.787633 (E_RNA)
where:
Base-Base interactions energy: -419.730
where: short stacking energy: -170.709
Base-Backbone interact. energy: -0.001
local terms energy: -163.056690
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -33.431
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -48.379
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: 3, replica: 2
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -581.970345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.035757 (E_RNA)
where:
Base-Base interactions energy: -415.527
where: short stacking energy: -162.826
Base-Backbone interact. energy: -0.041
local terms energy: -166.866606
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -32.252
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -48.868
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -566.742735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.742735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.123136 (E_RNA)
where:
Base-Base interactions energy: -407.385
where: short stacking energy: -161.723
Base-Backbone interact. energy: -0.001
local terms energy: -159.736585
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -31.638
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -46.551
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: 6
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -559.838360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.838360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.995820 (E_RNA)
where:
Base-Base interactions energy: -409.478
where: short stacking energy: -158.006
Base-Backbone interact. energy: -0.155
local terms energy: -150.362668
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -32.677
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -24.312
tors. eta vs tors. theta energy: -45.480
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: 4
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -556.505762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.505762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.099267 (E_RNA)
where:
Base-Base interactions energy: -409.142
where: short stacking energy: -160.449
Base-Backbone interact. energy: -0.017
local terms energy: -148.018978
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -45.865
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -549.191564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.191564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.243688 (E_RNA)
where:
Base-Base interactions energy: -401.399
where: short stacking energy: -157.200
Base-Backbone interact. energy: -0.003
local terms energy: -147.842252
where:
bonds (distance) C4'-P energy: -22.278
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -533.563964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.563964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.060694 (E_RNA)
where:
Base-Base interactions energy: -390.720
where: short stacking energy: -149.033
Base-Backbone interact. energy: -0.138
local terms energy: -143.202443
where:
bonds (distance) C4'-P energy: -24.741
bonds (distance) P-C4' energy: -28.904
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -39.944
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: 5
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -480.533720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.533720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.040720 (E_RNA)
where:
Base-Base interactions energy: -356.241
where: short stacking energy: -132.817
Base-Backbone interact. energy: 1.482
local terms energy: -128.229334
where:
bonds (distance) C4'-P energy: -27.797
bonds (distance) P-C4' energy: -19.247
flat angles C4'-P-C4' energy: -24.157
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -36.694
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -469.939833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.939833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.608807 (E_RNA)
where:
Base-Base interactions energy: -349.082
where: short stacking energy: -138.334
Base-Backbone interact. energy: -0.707
local terms energy: -122.546251
where:
bonds (distance) C4'-P energy: -25.125
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -24.141
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -30.994
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -588.765324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.765324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.862411 (E_RNA)
where:
Base-Base interactions energy: -425.381
where: short stacking energy: -168.496
Base-Backbone interact. energy: 1.255
local terms energy: -164.736375
where:
bonds (distance) C4'-P energy: -21.319
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -51.295
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -572.581723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.581723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.915451 (E_RNA)
where:
Base-Base interactions energy: -414.622
where: short stacking energy: -165.805
Base-Backbone interact. energy: -0.001
local terms energy: -158.292523
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -31.800
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -49.013
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: 1
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -579.296739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.296739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.339488 (E_RNA)
where:
Base-Base interactions energy: -420.396
where: short stacking energy: -162.771
Base-Backbone interact. energy: -0.042
local terms energy: -158.901216
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -45.177
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: 300
Temperature: 1.050000
Total energy: -574.914512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.914512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.011314 (E_RNA)
where:
Base-Base interactions energy: -414.747
where: short stacking energy: -162.204
Base-Backbone interact. energy: -0.024
local terms energy: -160.239418
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -32.997
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -47.140
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: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -565.174382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.174382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.555110 (E_RNA)
where:
Base-Base interactions energy: -411.231
where: short stacking energy: -163.165
Base-Backbone interact. energy: -0.017
local terms energy: -154.306859
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -46.126
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: 4
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -550.946520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.946520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.281188 (E_RNA)
where:
Base-Base interactions energy: -400.388
where: short stacking energy: -155.385
Base-Backbone interact. energy: -0.043
local terms energy: -152.531894
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -44.455
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -544.910130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.910130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.301401 (E_RNA)
where:
Base-Base interactions energy: -395.426
where: short stacking energy: -154.522
Base-Backbone interact. energy: -0.345
local terms energy: -149.530245
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -25.502
flat angles C4'-P-C4' energy: -33.481
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -46.253
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: 8, replica: 8
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -535.434849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.434849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.535240 (E_RNA)
where:
Base-Base interactions energy: -401.984
where: short stacking energy: -153.061
Base-Backbone interact. energy: -0.309
local terms energy: -133.242170
where:
bonds (distance) C4'-P energy: -12.227
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -49.293
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: 9, replica: 9
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -464.910356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.910356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.753701 (E_RNA)
where:
Base-Base interactions energy: -344.291
where: short stacking energy: -123.544
Base-Backbone interact. energy: -1.212
local terms energy: -121.487322
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -22.673
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -32.545
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -465.193971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.193971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.706665 (E_RNA)
where:
Base-Base interactions energy: -352.316
where: short stacking energy: -133.831
Base-Backbone interact. energy: 7.339
local terms energy: -122.221800
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -20.433
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -34.262
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -589.956610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.956610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.061437 (E_RNA)
where:
Base-Base interactions energy: -422.356
where: short stacking energy: -173.663
Base-Backbone interact. energy: -0.194
local terms energy: -167.511323
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -33.284
flat angles P-C4'-P energy: -25.638
tors. eta vs tors. theta energy: -52.188
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: 1
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -591.874213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.874213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.099632 (E_RNA)
where:
Base-Base interactions energy: -432.820
where: short stacking energy: -173.048
Base-Backbone interact. energy: -0.412
local terms energy: -158.867731
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -23.535
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -26.458
tors. eta vs tors. theta energy: -49.791
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: 3, replica: 3
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -574.774070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.774070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.084094 (E_RNA)
where:
Base-Base interactions energy: -414.467
where: short stacking energy: -165.049
Base-Backbone interact. energy: -0.001
local terms energy: -160.615883
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -48.452
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: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -571.071526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.071526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.265487 (E_RNA)
where:
Base-Base interactions energy: -415.971
where: short stacking energy: -161.209
Base-Backbone interact. energy: -0.122
local terms energy: -155.172230
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -44.962
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: 5, replica: 2
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -559.842075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.842075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.258333 (E_RNA)
where:
Base-Base interactions energy: -414.081
where: short stacking energy: -165.660
Base-Backbone interact. energy: -0.241
local terms energy: -145.935826
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -46.897
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: 4
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -547.785996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.785996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.468606 (E_RNA)
where:
Base-Base interactions energy: -397.715
where: short stacking energy: -155.964
Base-Backbone interact. energy: -0.630
local terms energy: -151.184110
where:
bonds (distance) C4'-P energy: -18.327
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -47.054
Dist. restrs. and SS energy: 0.683 (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: 7
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -541.210030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.210030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.497612 (E_RNA)
where:
Base-Base interactions energy: -403.252
where: short stacking energy: -157.643
Base-Backbone interact. energy: -0.045
local terms energy: -138.200841
where:
bonds (distance) C4'-P energy: -24.644
bonds (distance) P-C4' energy: -24.919
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -13.128
tors. eta vs tors. theta energy: -43.861
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: 8
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -540.774720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.054011 (E_RNA)
where:
Base-Base interactions energy: -392.919
where: short stacking energy: -158.401
Base-Backbone interact. energy: -0.113
local terms energy: -148.021221
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -28.978
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -46.988
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: 9
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -468.355120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.355120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.286684 (E_RNA)
where:
Base-Base interactions energy: -357.659
where: short stacking energy: -131.009
Base-Backbone interact. energy: 1.821
local terms energy: -113.448459
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -23.388
flat angles C4'-P-C4' energy: -25.380
flat angles P-C4'-P energy: -9.133
tors. eta vs tors. theta energy: -31.792
Dist. restrs. and SS energy: 0.932 (S_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: 301
Temperature: 1.350000
Total energy: -459.954913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.954913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.215083 (E_RNA)
where:
Base-Base interactions energy: -333.493
where: short stacking energy: -126.387
Base-Backbone interact. energy: -0.363
local terms energy: -130.359884
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -27.954
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -34.169
Dist. restrs. and SS energy: 4.260 (S_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: 302
Temperature: 0.900000
Total energy: -589.795532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.795532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.828409 (E_RNA)
where:
Base-Base interactions energy: -431.705
where: short stacking energy: -170.046
Base-Backbone interact. energy: -0.000
local terms energy: -158.122928
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -49.866
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: 10
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -578.460047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.460047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.565082 (E_RNA)
where:
Base-Base interactions energy: -426.092
where: short stacking energy: -168.998
Base-Backbone interact. energy: -0.010
local terms energy: -152.463705
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -49.058
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: 3
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -576.997770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.997770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.318550 (E_RNA)
where:
Base-Base interactions energy: -418.301
where: short stacking energy: -164.073
Base-Backbone interact. energy: -0.004
local terms energy: -159.013934
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -34.259
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -44.955
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: 4, replica: 6
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -560.861005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.861005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.082047 (E_RNA)
where:
Base-Base interactions energy: -399.310
where: short stacking energy: -150.672
Base-Backbone interact. energy: -0.177
local terms energy: -161.595145
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -31.153
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -44.725
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: 2
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -541.833480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.833480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.917704 (E_RNA)
where:
Base-Base interactions energy: -406.049
where: short stacking energy: -156.399
Base-Backbone interact. energy: -0.633
local terms energy: -135.235412
where:
bonds (distance) C4'-P energy: -12.141
bonds (distance) P-C4' energy: -26.560
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -44.624
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -551.198578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.198578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.628097 (E_RNA)
where:
Base-Base interactions energy: -402.908
where: short stacking energy: -155.306
Base-Backbone interact. energy: -0.063
local terms energy: -149.263482
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -531.737532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.737532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.019601 (E_RNA)
where:
Base-Base interactions energy: -381.310
where: short stacking energy: -142.905
Base-Backbone interact. energy: -0.795
local terms energy: -149.914529
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -45.032
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: 8
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -520.774432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.774432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.941598 (E_RNA)
where:
Base-Base interactions energy: -375.588
where: short stacking energy: -136.699
Base-Backbone interact. energy: -0.196
local terms energy: -145.158398
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -27.519
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -43.452
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: 9, replica: 5
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -474.773011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.773011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.045419 (E_RNA)
where:
Base-Base interactions energy: -352.920
where: short stacking energy: -131.434
Base-Backbone interact. energy: 1.553
local terms energy: -124.678618
where:
bonds (distance) C4'-P energy: -21.027
bonds (distance) P-C4' energy: -24.675
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -18.391
tors. eta vs tors. theta energy: -33.706
Dist. restrs. and SS energy: 1.272 (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: 9
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -470.026427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.026427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.524039 (E_RNA)
where:
Base-Base interactions energy: -354.574
where: short stacking energy: -128.892
Base-Backbone interact. energy: -0.206
local terms energy: -115.963214
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -21.906
flat angles C4'-P-C4' energy: -27.430
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -32.816
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -585.912536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.103624 (E_RNA)
where:
Base-Base interactions energy: -423.204
where: short stacking energy: -166.772
Base-Backbone interact. energy: -0.089
local terms energy: -162.810222
where:
bonds (distance) C4'-P energy: -29.310
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -48.870
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: 3
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -588.839056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.839056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.883341 (E_RNA)
where:
Base-Base interactions energy: -428.951
where: short stacking energy: -171.710
Base-Backbone interact. energy: -0.000
local terms energy: -159.932337
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -47.140
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -571.448183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.448183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.623750 (E_RNA)
where:
Base-Base interactions energy: -415.732
where: short stacking energy: -161.567
Base-Backbone interact. energy: -0.179
local terms energy: -155.781802
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -48.990
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -559.627798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.627798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.896363 (E_RNA)
where:
Base-Base interactions energy: -411.265
where: short stacking energy: -157.929
Base-Backbone interact. energy: -0.001
local terms energy: -148.631018
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -46.747
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: 303
Temperature: 1.100000
Total energy: -552.255568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.255568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.766643 (E_RNA)
where:
Base-Base interactions energy: -402.254
where: short stacking energy: -152.020
Base-Backbone interact. energy: -0.166
local terms energy: -151.451448
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -49.124
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -553.246743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.246743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.488375 (E_RNA)
where:
Base-Base interactions energy: -403.854
where: short stacking energy: -158.030
Base-Backbone interact. energy: -0.027
local terms energy: -150.214713
where:
bonds (distance) C4'-P energy: -28.551
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -27.778
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -556.125487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.125487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.828063 (E_RNA)
where:
Base-Base interactions energy: -404.830
where: short stacking energy: -155.167
Base-Backbone interact. energy: -0.005
local terms energy: -151.993195
where:
bonds (distance) C4'-P energy: -21.097
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -45.756
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: 8, replica: 8
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -537.162439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.162439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.454489 (E_RNA)
where:
Base-Base interactions energy: -395.708
where: short stacking energy: -146.508
Base-Backbone interact. energy: -0.125
local terms energy: -141.621650
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -22.291
flat angles C4'-P-C4' energy: -29.398
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -43.224
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: 9, replica: 5
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -467.713604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.713604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.122517 (E_RNA)
where:
Base-Base interactions energy: -347.213
where: short stacking energy: -128.833
Base-Backbone interact. energy: 0.357
local terms energy: -121.266762
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -22.823
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -30.715
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: 10, replica: 9
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -465.033752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.033752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.479680 (E_RNA)
where:
Base-Base interactions energy: -334.363
where: short stacking energy: -118.132
Base-Backbone interact. energy: 0.009
local terms energy: -131.125325
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -24.664
flat angles C4'-P-C4' energy: -20.604
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -33.646
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: 1, replica: 1
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -590.025224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.025224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.331218 (E_RNA)
where:
Base-Base interactions energy: -427.294
where: short stacking energy: -167.859
Base-Backbone interact. energy: -0.003
local terms energy: -163.034374
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -23.868
tors. eta vs tors. theta energy: -49.546
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: 3
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -581.503865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.503865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.557072 (E_RNA)
where:
Base-Base interactions energy: -415.646
where: short stacking energy: -163.328
Base-Backbone interact. energy: -0.042
local terms energy: -165.869095
where:
bonds (distance) C4'-P energy: -31.682
bonds (distance) P-C4' energy: -32.835
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -564.816885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.816885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.012261 (E_RNA)
where:
Base-Base interactions energy: -406.201
where: short stacking energy: -162.390
Base-Backbone interact. energy: -0.010
local terms energy: -158.801529
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -42.924
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: 304
Temperature: 1.050000
Total energy: -560.113063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.113063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.521269 (E_RNA)
where:
Base-Base interactions energy: -407.410
where: short stacking energy: -156.151
Base-Backbone interact. energy: -0.269
local terms energy: -152.842586
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -42.883
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: 5, replica: 4
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -563.290235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.290235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.741379 (E_RNA)
where:
Base-Base interactions energy: -409.179
where: short stacking energy: -163.753
Base-Backbone interact. energy: 0.547
local terms energy: -155.109381
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -29.264
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -43.143
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: 6, replica: 6
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -559.295174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.295174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.639250 (E_RNA)
where:
Base-Base interactions energy: -405.970
where: short stacking energy: -158.914
Base-Backbone interact. energy: -0.001
local terms energy: -153.667703
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -23.881
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -47.916
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: 8
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -548.325914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.325914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.605986 (E_RNA)
where:
Base-Base interactions energy: -408.627
where: short stacking energy: -158.158
Base-Backbone interact. energy: -0.161
local terms energy: -139.817966
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -45.665
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: 7
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -540.552098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.552098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.251597 (E_RNA)
where:
Base-Base interactions energy: -399.805
where: short stacking energy: -159.378
Base-Backbone interact. energy: -0.019
local terms energy: -141.427355
where:
bonds (distance) C4'-P energy: -19.890
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -50.004
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: 9
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -461.195336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.195336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.258758 (E_RNA)
where:
Base-Base interactions energy: -347.638
where: short stacking energy: -124.775
Base-Backbone interact. energy: 2.284
local terms energy: -116.904479
where:
bonds (distance) C4'-P energy: -19.619
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -28.168
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -454.251532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.251532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.076739 (E_RNA)
where:
Base-Base interactions energy: -344.556
where: short stacking energy: -135.819
Base-Backbone interact. energy: -0.432
local terms energy: -113.088662
where:
bonds (distance) C4'-P energy: -18.731
bonds (distance) P-C4' energy: -24.793
flat angles C4'-P-C4' energy: -21.992
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -33.730
Dist. restrs. and SS energy: 3.825 (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: 1
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -588.394150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.394150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.628511 (E_RNA)
where:
Base-Base interactions energy: -427.140
where: short stacking energy: -166.270
Base-Backbone interact. energy: -0.157
local terms energy: -161.330780
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -27.482
tors. eta vs tors. theta energy: -45.845
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: 3
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -583.345805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.345805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.564004 (E_RNA)
where:
Base-Base interactions energy: -423.525
where: short stacking energy: -164.117
Base-Backbone interact. energy: -0.437
local terms energy: -159.602159
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -20.006
tors. eta vs tors. theta energy: -49.710
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: 305
Temperature: 1.000000
Total energy: -566.772775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.772775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.116595 (E_RNA)
where:
Base-Base interactions energy: -405.368
where: short stacking energy: -157.871
Base-Backbone interact. energy: -0.004
local terms energy: -162.725968
where:
bonds (distance) C4'-P energy: -32.023
bonds (distance) P-C4' energy: -31.675
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -43.303
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -567.632658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.632658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.882667 (E_RNA)
where:
Base-Base interactions energy: -412.647
where: short stacking energy: -162.410
Base-Backbone interact. energy: -0.001
local terms energy: -155.234767
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -45.060
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: 5, replica: 10
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -562.979455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.979455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.382828 (E_RNA)
where:
Base-Base interactions energy: -412.991
where: short stacking energy: -164.178
Base-Backbone interact. energy: -0.084
local terms energy: -152.426406
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -48.001
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -547.101037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.101037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.343037 (E_RNA)
where:
Base-Base interactions energy: -390.352
where: short stacking energy: -151.205
Base-Backbone interact. energy: -0.297
local terms energy: -156.694085
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -31.071
flat angles P-C4'-P energy: -21.936
tors. eta vs tors. theta energy: -48.907
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: 6
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -560.297139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.297139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.728577 (E_RNA)
where:
Base-Base interactions energy: -421.987
where: short stacking energy: -161.975
Base-Backbone interact. energy: -0.005
local terms energy: -138.737008
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -21.558
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -43.388
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: 8, replica: 9
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -480.088895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.088895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.054311 (E_RNA)
where:
Base-Base interactions energy: -354.167
where: short stacking energy: -128.799
Base-Backbone interact. energy: -0.376
local terms energy: -126.511039
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -26.170
flat angles P-C4'-P energy: -15.416
tors. eta vs tors. theta energy: -32.699
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -535.901541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.901541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.142597 (E_RNA)
where:
Base-Base interactions energy: -388.470
where: short stacking energy: -147.749
Base-Backbone interact. energy: -0.006
local terms energy: -147.667325
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -23.962
flat angles C4'-P-C4' energy: -35.326
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -44.586
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: 10, replica: 5
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -469.165281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.165281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.804708 (E_RNA)
where:
Base-Base interactions energy: -344.251
where: short stacking energy: -129.288
Base-Backbone interact. energy: 2.433
local terms energy: -130.820690
where:
bonds (distance) C4'-P energy: -21.295
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -38.104
Dist. restrs. and SS energy: 2.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -584.520570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.520570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.759434 (E_RNA)
where:
Base-Base interactions energy: -427.860
where: short stacking energy: -173.585
Base-Backbone interact. energy: -0.017
local terms energy: -156.881937
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -19.464
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -26.670
tors. eta vs tors. theta energy: -48.073
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -583.760323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.760323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.820341 (E_RNA)
where:
Base-Base interactions energy: -432.793
where: short stacking energy: -167.946
Base-Backbone interact. energy: -0.043
local terms energy: -150.984420
where:
bonds (distance) C4'-P energy: -26.645
bonds (distance) P-C4' energy: -23.475
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -46.826
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: 2
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -576.356659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.953326 (E_RNA)
where:
Base-Base interactions energy: -422.215
where: short stacking energy: -168.805
Base-Backbone interact. energy: -0.003
local terms energy: -155.063670
where:
bonds (distance) C4'-P energy: -26.612
bonds (distance) P-C4' energy: -31.708
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -48.617
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -563.611150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.611150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.954883 (E_RNA)
where:
Base-Base interactions energy: -421.564
where: short stacking energy: -172.377
Base-Backbone interact. energy: -0.029
local terms energy: -142.361644
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -22.153
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -46.378
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: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -567.662566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.662566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.493879 (E_RNA)
where:
Base-Base interactions energy: -411.764
where: short stacking energy: -166.465
Base-Backbone interact. energy: -0.147
local terms energy: -156.582627
where:
bonds (distance) C4'-P energy: -18.716
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -36.570
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -49.550
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: 6, replica: 10
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -547.355393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.355393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.764993 (E_RNA)
where:
Base-Base interactions energy: -396.290
where: short stacking energy: -150.969
Base-Backbone interact. energy: -0.127
local terms energy: -151.348076
where:
bonds (distance) C4'-P energy: -22.703
bonds (distance) P-C4' energy: -32.608
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -45.114
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: 6
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -549.320404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.320404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.982813 (E_RNA)
where:
Base-Base interactions energy: -410.529
where: short stacking energy: -167.227
Base-Backbone interact. energy: -0.042
local terms energy: -139.412469
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -23.371
flat angles C4'-P-C4' energy: -26.817
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -50.122
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: 8, replica: 9
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -476.032750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.032750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.316617 (E_RNA)
where:
Base-Base interactions energy: -354.427
where: short stacking energy: -128.353
Base-Backbone interact. energy: -0.160
local terms energy: -121.729728
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -10.489
tors. eta vs tors. theta energy: -33.799
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: 9, replica: 5
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -470.341656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.341656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.924964 (E_RNA)
where:
Base-Base interactions energy: -341.481
where: short stacking energy: -121.024
Base-Backbone interact. energy: -0.807
local terms energy: -129.637469
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -23.836
flat angles C4'-P-C4' energy: -24.815
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -30.774
Dist. restrs. and SS energy: 1.583 (S_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: 306
Temperature: 1.350000
Total energy: -524.106262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.106262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.352660 (E_RNA)
where:
Base-Base interactions energy: -393.972
where: short stacking energy: -154.801
Base-Backbone interact. energy: -0.291
local terms energy: -130.290712
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -18.491
flat angles C4'-P-C4' energy: -27.605
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -44.452
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -585.505972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.505972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.879085 (E_RNA)
where:
Base-Base interactions energy: -414.432
where: short stacking energy: -170.360
Base-Backbone interact. energy: -0.002
local terms energy: -171.445258
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -29.614
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -52.354
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: 2, replica: 2
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -580.066258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.066258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.244898 (E_RNA)
where:
Base-Base interactions energy: -430.953
where: short stacking energy: -175.519
Base-Backbone interact. energy: -0.394
local terms energy: -150.310231
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -49.431
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -569.988787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.988787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.506288 (E_RNA)
where:
Base-Base interactions energy: -408.617
where: short stacking energy: -163.827
Base-Backbone interact. energy: -0.003
local terms energy: -161.886150
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -27.829
tors. eta vs tors. theta energy: -46.098
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: 4, replica: 8
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -570.390754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.390754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.646820 (E_RNA)
where:
Base-Base interactions energy: -410.857
where: short stacking energy: -160.514
Base-Backbone interact. energy: -0.006
local terms energy: -159.783308
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -29.638
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -48.910
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: 307
Temperature: 1.100000
Total energy: -554.591071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.591071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.714529 (E_RNA)
where:
Base-Base interactions energy: -408.371
where: short stacking energy: -155.153
Base-Backbone interact. energy: -0.027
local terms energy: -146.316397
where:
bonds (distance) C4'-P energy: -19.702
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -46.978
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: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -552.938939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.938939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.034464 (E_RNA)
where:
Base-Base interactions energy: -405.861
where: short stacking energy: -161.806
Base-Backbone interact. energy: -0.001
local terms energy: -147.171869
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -44.668
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: 10
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -550.898337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.898337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.410154 (E_RNA)
where:
Base-Base interactions energy: -409.638
where: short stacking energy: -160.259
Base-Backbone interact. energy: -0.007
local terms energy: -141.764376
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -15.450
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -22.954
tors. eta vs tors. theta energy: -44.955
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: 8, replica: 5
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -479.293476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.293476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.683242 (E_RNA)
where:
Base-Base interactions energy: -360.069
where: short stacking energy: -132.347
Base-Backbone interact. energy: 0.124
local terms energy: -119.737571
where:
bonds (distance) C4'-P energy: -20.173
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -12.908
tors. eta vs tors. theta energy: -34.243
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: 9, replica: 9
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -468.171540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.171540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.336345 (E_RNA)
where:
Base-Base interactions energy: -342.888
where: short stacking energy: -130.391
Base-Backbone interact. energy: 1.022
local terms energy: -128.469906
where:
bonds (distance) C4'-P energy: -19.209
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -27.695
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -34.351
Dist. restrs. and SS energy: 2.165 (S_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: 307
Temperature: 1.350000
Total energy: -525.593556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.593556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.813336 (E_RNA)
where:
Base-Base interactions energy: -388.289
where: short stacking energy: -152.464
Base-Backbone interact. energy: -0.018
local terms energy: -137.506741
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -40.931
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: 1, replica: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -595.766435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.766435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.871141 (E_RNA)
where:
Base-Base interactions energy: -438.508
where: short stacking energy: -174.670
Base-Backbone interact. energy: -0.062
local terms energy: -157.301482
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -27.204
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -51.653
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: 2
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -574.461217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.461217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.467288 (E_RNA)
where:
Base-Base interactions energy: -414.649
where: short stacking energy: -158.575
Base-Backbone interact. energy: -0.002
local terms energy: -159.816703
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -48.796
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -580.168508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.168508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.440283 (E_RNA)
where:
Base-Base interactions energy: -422.930
where: short stacking energy: -163.387
Base-Backbone interact. energy: -0.005
local terms energy: -157.504804
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -30.443
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -46.921
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: 8
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -568.778156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.778156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.833859 (E_RNA)
where:
Base-Base interactions energy: -404.622
where: short stacking energy: -163.357
Base-Backbone interact. energy: -0.414
local terms energy: -163.797273
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -32.014
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -49.430
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: 5, replica: 6
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -560.185790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.185790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.854781 (E_RNA)
where:
Base-Base interactions energy: -405.396
where: short stacking energy: -160.931
Base-Backbone interact. energy: -0.005
local terms energy: -155.454361
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -29.430
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -48.916
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: 6, replica: 4
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -563.714742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.714742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.265311 (E_RNA)
where:
Base-Base interactions energy: -405.624
where: short stacking energy: -157.697
Base-Backbone interact. energy: -0.043
local terms energy: -158.598701
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -47.043
Dist. restrs. and SS energy: 0.551 (S_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: 308
Temperature: 1.200000
Total energy: -545.146212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.146212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.656893 (E_RNA)
where:
Base-Base interactions energy: -403.259
where: short stacking energy: -155.675
Base-Backbone interact. energy: -0.004
local terms energy: -142.520387
where:
bonds (distance) C4'-P energy: -18.551
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -16.675
tors. eta vs tors. theta energy: -48.505
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -484.305995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.305995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.633587 (E_RNA)
where:
Base-Base interactions energy: -349.108
where: short stacking energy: -126.382
Base-Backbone interact. energy: -0.184
local terms energy: -135.341028
where:
bonds (distance) C4'-P energy: -24.919
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -26.829
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -35.611
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: 7
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -524.643334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.643334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.710729 (E_RNA)
where:
Base-Base interactions energy: -390.047
where: short stacking energy: -148.500
Base-Backbone interact. energy: -0.005
local terms energy: -134.658816
where:
bonds (distance) C4'-P energy: -18.518
bonds (distance) P-C4' energy: -21.887
flat angles C4'-P-C4' energy: -25.284
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -46.868
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: 10, replica: 9
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -449.328236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.328236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.942749 (E_RNA)
where:
Base-Base interactions energy: -332.977
where: short stacking energy: -117.623
Base-Backbone interact. energy: 1.388
local terms energy: -123.354051
where:
bonds (distance) C4'-P energy: -23.582
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -27.887
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -28.809
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -582.762916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.762916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.971786 (E_RNA)
where:
Base-Base interactions energy: -421.124
where: short stacking energy: -165.859
Base-Backbone interact. energy: -0.364
local terms energy: -161.484119
where:
bonds (distance) C4'-P energy: -25.650
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -47.760
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: 2
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -587.054278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.054278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.336159 (E_RNA)
where:
Base-Base interactions energy: -423.397
where: short stacking energy: -166.765
Base-Backbone interact. energy: -0.042
local terms energy: -164.051478
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -24.106
tors. eta vs tors. theta energy: -50.596
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -584.958858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.958858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.255256 (E_RNA)
where:
Base-Base interactions energy: -420.403
where: short stacking energy: -169.963
Base-Backbone interact. energy: -0.008
local terms energy: -164.844219
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -22.975
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -27.189
tors. eta vs tors. theta energy: -51.418
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: 6
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -572.464027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.464027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.503392 (E_RNA)
where:
Base-Base interactions energy: -416.732
where: short stacking energy: -161.995
Base-Backbone interact. energy: -0.001
local terms energy: -155.769950
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -49.329
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: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -561.682405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.682405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.818834 (E_RNA)
where:
Base-Base interactions energy: -408.945
where: short stacking energy: -165.647
Base-Backbone interact. energy: -0.003
local terms energy: -152.871234
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -47.926
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: 10
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -559.853373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.853373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.397268 (E_RNA)
where:
Base-Base interactions energy: -407.853
where: short stacking energy: -157.926
Base-Backbone interact. energy: -0.416
local terms energy: -152.127993
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -46.119
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: 7, replica: 4
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -558.688645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.688645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.017779 (E_RNA)
where:
Base-Base interactions energy: -406.863
where: short stacking energy: -161.470
Base-Backbone interact. energy: -0.002
local terms energy: -152.151964
where:
bonds (distance) C4'-P energy: -19.822
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -22.794
tors. eta vs tors. theta energy: -50.046
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: 8, replica: 7
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -536.356520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.356520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.438209 (E_RNA)
where:
Base-Base interactions energy: -398.261
where: short stacking energy: -151.947
Base-Backbone interact. energy: -0.004
local terms energy: -138.173510
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -29.244
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -17.154
tors. eta vs tors. theta energy: -43.421
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: 5
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -465.195171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.195171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.282372 (E_RNA)
where:
Base-Base interactions energy: -350.719
where: short stacking energy: -130.864
Base-Backbone interact. energy: -0.321
local terms energy: -115.242070
where:
bonds (distance) C4'-P energy: -14.635
bonds (distance) P-C4' energy: -26.784
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -31.448
Dist. restrs. and SS energy: 1.087 (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: 9
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -451.869660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.869660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.112429 (E_RNA)
where:
Base-Base interactions energy: -340.764
where: short stacking energy: -125.501
Base-Backbone interact. energy: -0.519
local terms energy: -112.830258
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -17.666
flat angles C4'-P-C4' energy: -25.094
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -34.751
Dist. restrs. and SS energy: 2.243 (S_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: 310
Temperature: 0.900000
Total energy: -587.971839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.971839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.274060 (E_RNA)
where:
Base-Base interactions energy: -423.928
where: short stacking energy: -170.782
Base-Backbone interact. energy: -0.002
local terms energy: -164.343744
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -33.803
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -585.579263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.579263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.870134 (E_RNA)
where:
Base-Base interactions energy: -425.548
where: short stacking energy: -172.493
Base-Backbone interact. energy: -0.005
local terms energy: -160.316682
where:
bonds (distance) C4'-P energy: -29.236
bonds (distance) P-C4' energy: -27.025
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -49.808
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: 3, replica: 6
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -583.529854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.529854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.784331 (E_RNA)
where:
Base-Base interactions energy: -423.829
where: short stacking energy: -170.622
Base-Backbone interact. energy: -0.139
local terms energy: -159.816812
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -49.188
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: 4, replica: 3
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -569.885399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.885399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.227365 (E_RNA)
where:
Base-Base interactions energy: -414.781
where: short stacking energy: -166.196
Base-Backbone interact. energy: -0.001
local terms energy: -155.445040
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -17.516
tors. eta vs tors. theta energy: -51.267
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: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -562.974189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.974189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.404721 (E_RNA)
where:
Base-Base interactions energy: -407.822
where: short stacking energy: -157.866
Base-Backbone interact. energy: -0.282
local terms energy: -155.863373
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -26.557
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -24.381
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -551.361906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.361906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.996845 (E_RNA)
where:
Base-Base interactions energy: -403.190
where: short stacking energy: -157.794
Base-Backbone interact. energy: -0.003
local terms energy: -148.804193
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -20.612
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -43.774
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: 7, replica: 4
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -540.835885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.835885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.168642 (E_RNA)
where:
Base-Base interactions energy: -392.582
where: short stacking energy: -150.620
Base-Backbone interact. energy: -0.014
local terms energy: -149.160848
where:
bonds (distance) C4'-P energy: -32.268
bonds (distance) P-C4' energy: -21.964
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -44.632
Dist. restrs. and SS energy: 0.333 (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: 7
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -536.161537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.161537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.366756 (E_RNA)
where:
Base-Base interactions energy: -398.726
where: short stacking energy: -156.514
Base-Backbone interact. energy: 0.104
local terms energy: -139.117747
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -25.627
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -44.301
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -461.386617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.386617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.735863 (E_RNA)
where:
Base-Base interactions energy: -342.326
where: short stacking energy: -120.691
Base-Backbone interact. energy: -0.147
local terms energy: -119.263137
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -20.339
flat angles C4'-P-C4' energy: -23.704
flat angles P-C4'-P energy: -18.205
tors. eta vs tors. theta energy: -31.089
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: 10, replica: 9
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -470.853592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.853592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.064090 (E_RNA)
where:
Base-Base interactions energy: -347.055
where: short stacking energy: -126.316
Base-Backbone interact. energy: -0.099
local terms energy: -123.909943
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -25.543
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -33.055
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: 2
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -594.043500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.043500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.153303 (E_RNA)
where:
Base-Base interactions energy: -424.532
where: short stacking energy: -169.624
Base-Backbone interact. energy: -0.004
local terms energy: -170.919055
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -35.539
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -52.120
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -572.810344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.810344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.942068 (E_RNA)
where:
Base-Base interactions energy: -423.096
where: short stacking energy: -166.895
Base-Backbone interact. energy: -0.004
local terms energy: -149.842377
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -46.081
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: 1
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -582.831080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.831080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.158375 (E_RNA)
where:
Base-Base interactions energy: -425.136
where: short stacking energy: -167.431
Base-Backbone interact. energy: -0.005
local terms energy: -158.017949
where:
bonds (distance) C4'-P energy: -20.495
bonds (distance) P-C4' energy: -31.601
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -24.284
tors. eta vs tors. theta energy: -50.780
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: 4, replica: 8
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -568.902694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.902694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.155019 (E_RNA)
where:
Base-Base interactions energy: -416.208
where: short stacking energy: -165.880
Base-Backbone interact. energy: -0.000
local terms energy: -152.947109
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -48.208
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: 3
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -566.879764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.879764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.964907 (E_RNA)
where:
Base-Base interactions energy: -411.540
where: short stacking energy: -159.802
Base-Backbone interact. energy: -0.001
local terms energy: -155.423998
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -22.492
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -48.605
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: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -554.503752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.503752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.878978 (E_RNA)
where:
Base-Base interactions energy: -403.441
where: short stacking energy: -160.614
Base-Backbone interact. energy: -0.001
local terms energy: -151.436794
where:
bonds (distance) C4'-P energy: -30.172
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -48.258
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: 7, replica: 10
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -550.281813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.281813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.609204 (E_RNA)
where:
Base-Base interactions energy: -404.493
where: short stacking energy: -160.911
Base-Backbone interact. energy: -0.005
local terms energy: -146.830258
where:
bonds (distance) C4'-P energy: -18.063
bonds (distance) P-C4' energy: -25.989
flat angles C4'-P-C4' energy: -34.280
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -46.042
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -533.669663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.669663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.927818 (E_RNA)
where:
Base-Base interactions energy: -393.550
where: short stacking energy: -155.569
Base-Backbone interact. energy: -0.372
local terms energy: -140.056117
where:
bonds (distance) C4'-P energy: -31.471
bonds (distance) P-C4' energy: -20.866
flat angles C4'-P-C4' energy: -25.469
flat angles P-C4'-P energy: -17.977
tors. eta vs tors. theta energy: -44.273
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -473.384844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.384844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.245906 (E_RNA)
where:
Base-Base interactions energy: -361.678
where: short stacking energy: -137.844
Base-Backbone interact. energy: 2.820
local terms energy: -116.612773
where:
bonds (distance) C4'-P energy: -7.897
bonds (distance) P-C4' energy: -20.558
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -35.897
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -462.913964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.913964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.338193 (E_RNA)
where:
Base-Base interactions energy: -348.070
where: short stacking energy: -127.013
Base-Backbone interact. energy: 0.808
local terms energy: -117.075727
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -24.301
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -38.091
Dist. restrs. and SS energy: 1.424 (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: 6
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -596.233736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.233736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.419308 (E_RNA)
where:
Base-Base interactions energy: -432.035
where: short stacking energy: -173.814
Base-Backbone interact. energy: -0.323
local terms energy: -164.060660
where:
bonds (distance) C4'-P energy: -25.065
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -35.487
flat angles P-C4'-P energy: -24.902
tors. eta vs tors. theta energy: -50.011
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: 2
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -575.895755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.895755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.166171 (E_RNA)
where:
Base-Base interactions energy: -422.714
where: short stacking energy: -165.972
Base-Backbone interact. energy: -0.041
local terms energy: -153.411243
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -26.644
tors. eta vs tors. theta energy: -47.480
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: 8
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -580.748590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.748590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.867274 (E_RNA)
where:
Base-Base interactions energy: -418.288
where: short stacking energy: -166.052
Base-Backbone interact. energy: -0.004
local terms energy: -162.575800
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -50.258
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: 4, replica: 1
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -573.314566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.314566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.470341 (E_RNA)
where:
Base-Base interactions energy: -421.170
where: short stacking energy: -166.125
Base-Backbone interact. energy: -0.283
local terms energy: -152.017995
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -19.971
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -48.460
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: 312
Temperature: 1.100000
Total energy: -551.355578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.355578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.995363 (E_RNA)
where:
Base-Base interactions energy: -398.542
where: short stacking energy: -157.564
Base-Backbone interact. energy: -0.066
local terms energy: -153.387905
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -47.468
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: 6, replica: 3
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -550.092306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.092306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.424725 (E_RNA)
where:
Base-Base interactions energy: -404.404
where: short stacking energy: -160.039
Base-Backbone interact. energy: -0.001
local terms energy: -146.019537
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -16.901
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -48.411
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: 7, replica: 10
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -541.765485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.479318 (E_RNA)
where:
Base-Base interactions energy: -400.699
where: short stacking energy: -157.479
Base-Backbone interact. energy: -0.052
local terms energy: -141.727711
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -22.255
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -46.024
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: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -530.034612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.034612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.821505 (E_RNA)
where:
Base-Base interactions energy: -399.233
where: short stacking energy: -156.867
Base-Backbone interact. energy: 0.131
local terms energy: -131.719664
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -23.798
flat angles P-C4'-P energy: -14.142
tors. eta vs tors. theta energy: -41.463
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: 9, replica: 9
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -479.097566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.097566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.835773 (E_RNA)
where:
Base-Base interactions energy: -357.546
where: short stacking energy: -131.504
Base-Backbone interact. energy: -0.519
local terms energy: -121.798748
where:
bonds (distance) C4'-P energy: -17.989
bonds (distance) P-C4' energy: -20.019
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -33.691
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -455.200944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.200944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.236363 (E_RNA)
where:
Base-Base interactions energy: -330.659
where: short stacking energy: -125.386
Base-Backbone interact. energy: -0.213
local terms energy: -125.364833
where:
bonds (distance) C4'-P energy: -17.087
bonds (distance) P-C4' energy: -26.800
flat angles C4'-P-C4' energy: -30.677
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -31.577
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -586.720330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.720330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.752627 (E_RNA)
where:
Base-Base interactions energy: -428.349
where: short stacking energy: -165.616
Base-Backbone interact. energy: -0.125
local terms energy: -158.278187
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -25.478
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -583.371049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.371049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.448048 (E_RNA)
where:
Base-Base interactions energy: -428.426
where: short stacking energy: -169.480
Base-Backbone interact. energy: -0.000
local terms energy: -155.021902
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -22.502
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -48.187
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: 3, replica: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -574.680901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.680901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.080090 (E_RNA)
where:
Base-Base interactions energy: -416.437
where: short stacking energy: -162.072
Base-Backbone interact. energy: -0.001
local terms energy: -158.642573
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -49.201
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: 4
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -555.492277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.492277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.685778 (E_RNA)
where:
Base-Base interactions energy: -408.553
where: short stacking energy: -163.668
Base-Backbone interact. energy: -0.294
local terms energy: -148.475052
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -14.749
tors. eta vs tors. theta energy: -47.293
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -546.262369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.262369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.388963 (E_RNA)
where:
Base-Base interactions energy: -400.010
where: short stacking energy: -156.464
Base-Backbone interact. energy: -0.112
local terms energy: -146.266977
where:
bonds (distance) C4'-P energy: -23.360
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -45.096
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: 10
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -543.259051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.259051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.629486 (E_RNA)
where:
Base-Base interactions energy: -404.130
where: short stacking energy: -160.839
Base-Backbone interact. energy: -0.003
local terms energy: -139.496420
where:
bonds (distance) C4'-P energy: -16.156
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -46.104
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: 7, replica: 3
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -547.861608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.861608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.360500 (E_RNA)
where:
Base-Base interactions energy: -408.168
where: short stacking energy: -159.345
Base-Backbone interact. energy: -0.005
local terms energy: -140.187394
where:
bonds (distance) C4'-P energy: -27.774
bonds (distance) P-C4' energy: -18.833
flat angles C4'-P-C4' energy: -29.159
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -42.578
Dist. restrs. and SS energy: 0.499 (S_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: 313
Temperature: 1.250000
Total energy: -479.205232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.205232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.603675 (E_RNA)
where:
Base-Base interactions energy: -352.540
where: short stacking energy: -133.386
Base-Backbone interact. energy: 0.240
local terms energy: -127.303893
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -34.626
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: 7
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -523.255043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.255043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.886960 (E_RNA)
where:
Base-Base interactions energy: -384.008
where: short stacking energy: -155.432
Base-Backbone interact. energy: -0.402
local terms energy: -139.476603
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -28.178
flat angles C4'-P-C4' energy: -25.695
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -48.143
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: 5
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -423.649198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.649198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.877183 (E_RNA)
where:
Base-Base interactions energy: -316.744
where: short stacking energy: -108.456
Base-Backbone interact. energy: -1.751
local terms energy: -109.382426
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -22.404
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -30.090
Dist. restrs. and SS energy: 4.228 (S_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: 314
Temperature: 0.900000
Total energy: -593.606161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.606161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.103568 (E_RNA)
where:
Base-Base interactions energy: -422.731
where: short stacking energy: -170.401
Base-Backbone interact. energy: -0.041
local terms energy: -171.331346
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -26.386
tors. eta vs tors. theta energy: -50.679
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: 2, replica: 6
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -581.279690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.279690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.318422 (E_RNA)
where:
Base-Base interactions energy: -425.850
where: short stacking energy: -165.608
Base-Backbone interact. energy: -0.041
local terms energy: -155.427758
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -30.855
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -27.242
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -573.423134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.423134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.597600 (E_RNA)
where:
Base-Base interactions energy: -421.819
where: short stacking energy: -168.638
Base-Backbone interact. energy: -0.098
local terms energy: -151.680070
where:
bonds (distance) C4'-P energy: -29.823
bonds (distance) P-C4' energy: -24.227
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -42.797
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: 4, replica: 4
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -557.476295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.476295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.630489 (E_RNA)
where:
Base-Base interactions energy: -410.589
where: short stacking energy: -158.379
Base-Backbone interact. energy: -0.000
local terms energy: -147.703563
where:
bonds (distance) C4'-P energy: -23.380
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -33.344
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -558.488301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.488301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.914767 (E_RNA)
where:
Base-Base interactions energy: -404.959
where: short stacking energy: -165.478
Base-Backbone interact. energy: -0.375
local terms energy: -153.581397
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -46.302
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: 314
Temperature: 1.150000
Total energy: -544.409199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.409199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.748747 (E_RNA)
where:
Base-Base interactions energy: -392.374
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.093
local terms energy: -152.281821
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -45.263
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: 7, replica: 3
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -543.929470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.929470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.736012 (E_RNA)
where:
Base-Base interactions energy: -387.615
where: short stacking energy: -152.415
Base-Backbone interact. energy: -0.078
local terms energy: -157.043583
where:
bonds (distance) C4'-P energy: -31.447
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -31.321
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -44.300
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: 8, replica: 9
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -497.452047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.452047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.876752 (E_RNA)
where:
Base-Base interactions energy: -376.891
where: short stacking energy: -146.815
Base-Backbone interact. energy: 0.593
local terms energy: -121.578744
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -21.861
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -36.097
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: 9, replica: 7
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -526.321809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.321809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.090155 (E_RNA)
where:
Base-Base interactions energy: -382.250
where: short stacking energy: -140.507
Base-Backbone interact. energy: -0.099
local terms energy: -144.740783
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -27.586
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -44.043
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: 10, replica: 5
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -413.668300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.668300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.649599 (E_RNA)
where:
Base-Base interactions energy: -326.418
where: short stacking energy: -113.098
Base-Backbone interact. energy: 2.836
local terms energy: -91.067779
where:
bonds (distance) C4'-P energy: -18.467
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -11.135
flat angles P-C4'-P energy: -7.314
tors. eta vs tors. theta energy: -34.617
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: 1, replica: 8
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -589.888742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.888742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.036302 (E_RNA)
where:
Base-Base interactions energy: -424.893
where: short stacking energy: -172.418
Base-Backbone interact. energy: -0.000
local terms energy: -165.142732
where:
bonds (distance) C4'-P energy: -29.820
bonds (distance) P-C4' energy: -23.048
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -27.523
tors. eta vs tors. theta energy: -51.435
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: 315
Temperature: 0.950000
Total energy: -581.969872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.969872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.320969 (E_RNA)
where:
Base-Base interactions energy: -414.142
where: short stacking energy: -166.940
Base-Backbone interact. energy: -0.157
local terms energy: -169.615181
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -30.639
flat angles C4'-P-C4' energy: -33.443
flat angles P-C4'-P energy: -26.980
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -586.718536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.718536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.091568 (E_RNA)
where:
Base-Base interactions energy: -424.268
where: short stacking energy: -168.972
Base-Backbone interact. energy: -0.001
local terms energy: -162.822331
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -50.144
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: 4, replica: 10
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -548.374318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.374318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.554241 (E_RNA)
where:
Base-Base interactions energy: -401.715
where: short stacking energy: -150.000
Base-Backbone interact. energy: -0.004
local terms energy: -146.835483
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -23.530
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -26.364
tors. eta vs tors. theta energy: -42.428
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: 5, replica: 4
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -552.009652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.009652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.278251 (E_RNA)
where:
Base-Base interactions energy: -407.037
where: short stacking energy: -158.521
Base-Backbone interact. energy: -0.007
local terms energy: -146.129681
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -30.210
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -46.197
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -553.556894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.556894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.651395 (E_RNA)
where:
Base-Base interactions energy: -407.104
where: short stacking energy: -158.759
Base-Backbone interact. energy: -0.001
local terms energy: -146.546302
where:
bonds (distance) C4'-P energy: -19.337
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -48.049
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -543.538012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.538012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.678889 (E_RNA)
where:
Base-Base interactions energy: -400.529
where: short stacking energy: -157.364
Base-Backbone interact. energy: -0.015
local terms energy: -143.135287
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -26.909
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -45.497
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: 8, replica: 7
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -535.320486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.320486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.700709 (E_RNA)
where:
Base-Base interactions energy: -391.769
where: short stacking energy: -152.187
Base-Backbone interact. energy: -0.003
local terms energy: -143.927912
where:
bonds (distance) C4'-P energy: -31.455
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -25.326
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -47.938
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: 9, replica: 9
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -474.996597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.996597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.130780 (E_RNA)
where:
Base-Base interactions energy: -362.217
where: short stacking energy: -133.931
Base-Backbone interact. energy: -0.032
local terms energy: -113.880934
where:
bonds (distance) C4'-P energy: -12.224
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -33.557
Dist. restrs. and SS energy: 1.134 (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: 5
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -426.857357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.857357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.761400 (E_RNA)
where:
Base-Base interactions energy: -306.089
where: short stacking energy: -120.592
Base-Backbone interact. energy: -0.404
local terms energy: -127.268437
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -15.750
tors. eta vs tors. theta energy: -33.048
Dist. restrs. and SS energy: 6.904 (S_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: 316
Temperature: 0.900000
Total energy: -587.922794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.922794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.005064 (E_RNA)
where:
Base-Base interactions energy: -438.011
where: short stacking energy: -171.282
Base-Backbone interact. energy: -0.003
local terms energy: -149.990756
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -46.531
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: 6
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -577.763494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.763494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.883334 (E_RNA)
where:
Base-Base interactions energy: -412.173
where: short stacking energy: -156.147
Base-Backbone interact. energy: -0.041
local terms energy: -165.669622
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -32.028
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -45.640
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: 10
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -565.001262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.001262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.451397 (E_RNA)
where:
Base-Base interactions energy: -415.801
where: short stacking energy: -156.471
Base-Backbone interact. energy: -0.358
local terms energy: -149.291922
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -42.967
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: 4, replica: 2
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -566.640347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.640347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.065827 (E_RNA)
where:
Base-Base interactions energy: -408.006
where: short stacking energy: -160.680
Base-Backbone interact. energy: -0.246
local terms energy: -158.813743
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -46.645
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: 5, replica: 1
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -560.645753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.645753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.107558 (E_RNA)
where:
Base-Base interactions energy: -409.858
where: short stacking energy: -160.059
Base-Backbone interact. energy: -0.006
local terms energy: -151.243381
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -33.991
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -47.419
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: 4
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -561.270501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.270501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.849455 (E_RNA)
where:
Base-Base interactions energy: -405.931
where: short stacking energy: -161.096
Base-Backbone interact. energy: -0.002
local terms energy: -158.969378
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -27.463
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -544.889794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.889794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.179446 (E_RNA)
where:
Base-Base interactions energy: -395.824
where: short stacking energy: -153.726
Base-Backbone interact. energy: -0.025
local terms energy: -149.669689
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -47.921
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -537.704593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.704593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.813156 (E_RNA)
where:
Base-Base interactions energy: -395.389
where: short stacking energy: -151.521
Base-Backbone interact. energy: -0.164
local terms energy: -142.259789
where:
bonds (distance) C4'-P energy: -18.770
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -43.294
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: 5
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -467.544259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.544259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.558004 (E_RNA)
where:
Base-Base interactions energy: -346.713
where: short stacking energy: -122.911
Base-Backbone interact. energy: 3.008
local terms energy: -124.852834
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -22.340
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -31.487
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -469.755772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.755772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.501136 (E_RNA)
where:
Base-Base interactions energy: -362.904
where: short stacking energy: -133.892
Base-Backbone interact. energy: 0.690
local terms energy: -109.316943
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -22.562
flat angles P-C4'-P energy: -7.581
tors. eta vs tors. theta energy: -32.277
Dist. restrs. and SS energy: 0.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -576.925062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.925062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.169651 (E_RNA)
where:
Base-Base interactions energy: -425.485
where: short stacking energy: -164.891
Base-Backbone interact. energy: -0.207
local terms energy: -151.477473
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -44.702
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: 6
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -572.522679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.522679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.597176 (E_RNA)
where:
Base-Base interactions energy: -413.503
where: short stacking energy: -163.622
Base-Backbone interact. energy: -0.014
local terms energy: -159.079798
where:
bonds (distance) C4'-P energy: -28.440
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -22.831
tors. eta vs tors. theta energy: -50.128
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: 10
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -579.098196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.098196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.274912 (E_RNA)
where:
Base-Base interactions energy: -418.395
where: short stacking energy: -166.217
Base-Backbone interact. energy: -0.000
local terms energy: -160.879507
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -24.758
tors. eta vs tors. theta energy: -51.504
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: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -570.516487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.516487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.725153 (E_RNA)
where:
Base-Base interactions energy: -422.862
where: short stacking energy: -165.466
Base-Backbone interact. energy: -0.158
local terms energy: -147.704794
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -22.427
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -47.108
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: 317
Temperature: 1.100000
Total energy: -560.075079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.075079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.488197 (E_RNA)
where:
Base-Base interactions energy: -412.526
where: short stacking energy: -160.511
Base-Backbone interact. energy: -0.002
local terms energy: -148.884560
where:
bonds (distance) C4'-P energy: -28.646
bonds (distance) P-C4' energy: -18.131
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -543.943363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.943363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.033597 (E_RNA)
where:
Base-Base interactions energy: -395.936
where: short stacking energy: -153.324
Base-Backbone interact. energy: -0.063
local terms energy: -148.034759
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -25.704
tors. eta vs tors. theta energy: -43.921
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -541.668365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.668365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.794304 (E_RNA)
where:
Base-Base interactions energy: -396.408
where: short stacking energy: -153.805
Base-Backbone interact. energy: -0.007
local terms energy: -145.999682
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -15.719
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -46.014
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -537.876145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.876145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.348679 (E_RNA)
where:
Base-Base interactions energy: -394.494
where: short stacking energy: -158.389
Base-Backbone interact. energy: -0.117
local terms energy: -143.738352
where:
bonds (distance) C4'-P energy: -15.370
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -47.367
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: 9, replica: 5
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -459.571446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.571446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.518692 (E_RNA)
where:
Base-Base interactions energy: -339.157
where: short stacking energy: -120.013
Base-Backbone interact. energy: -0.187
local terms energy: -123.820527
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -30.221
Dist. restrs. and SS energy: 2.947 (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: 9
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -468.051302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.051302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.660737 (E_RNA)
where:
Base-Base interactions energy: -342.032
where: short stacking energy: -132.232
Base-Backbone interact. energy: 0.181
local terms energy: -130.810145
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -25.048
flat angles C4'-P-C4' energy: -24.228
flat angles P-C4'-P energy: -18.037
tors. eta vs tors. theta energy: -33.371
Dist. restrs. and SS energy: 4.609 (S_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: 318
Temperature: 0.900000
Total energy: -583.951996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.951996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.985426 (E_RNA)
where:
Base-Base interactions energy: -421.482
where: short stacking energy: -161.816
Base-Backbone interact. energy: -0.007
local terms energy: -162.631914
where:
bonds (distance) C4'-P energy: -31.843
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -48.030
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -575.057553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.057553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.212559 (E_RNA)
where:
Base-Base interactions energy: -420.127
where: short stacking energy: -166.257
Base-Backbone interact. energy: -0.181
local terms energy: -154.904737
where:
bonds (distance) C4'-P energy: -31.981
bonds (distance) P-C4' energy: -20.303
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -44.783
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: 1
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -569.152687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.152687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.211028 (E_RNA)
where:
Base-Base interactions energy: -414.373
where: short stacking energy: -166.875
Base-Backbone interact. energy: -0.001
local terms energy: -154.837231
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -46.813
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -572.415363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.415363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.766773 (E_RNA)
where:
Base-Base interactions energy: -415.521
where: short stacking energy: -173.295
Base-Backbone interact. energy: -0.001
local terms energy: -157.245173
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -49.105
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: 4
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -547.372727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.372727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.444473 (E_RNA)
where:
Base-Base interactions energy: -402.879
where: short stacking energy: -159.398
Base-Backbone interact. energy: -0.084
local terms energy: -146.004054
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -21.061
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -562.362777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.362777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.411671 (E_RNA)
where:
Base-Base interactions energy: -409.775
where: short stacking energy: -160.636
Base-Backbone interact. energy: -0.010
local terms energy: -152.627446
where:
bonds (distance) C4'-P energy: -21.561
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -25.440
tors. eta vs tors. theta energy: -48.109
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: 3
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -551.763789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.763789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.275405 (E_RNA)
where:
Base-Base interactions energy: -410.452
where: short stacking energy: -155.617
Base-Backbone interact. energy: 1.230
local terms energy: -143.053104
where:
bonds (distance) C4'-P energy: -17.818
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -44.193
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: 8, replica: 7
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -544.558776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.558776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.201188 (E_RNA)
where:
Base-Base interactions energy: -402.000
where: short stacking energy: -158.607
Base-Backbone interact. energy: -0.006
local terms energy: -143.857666
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -47.003
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -460.642069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.572019 (E_RNA)
where:
Base-Base interactions energy: -340.104
where: short stacking energy: -125.692
Base-Backbone interact. energy: 3.777
local terms energy: -126.245134
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: -31.432
Dist. restrs. and SS energy: 1.930 (S_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: 318
Temperature: 1.350000
Total energy: -445.788611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.788611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.184451 (E_RNA)
where:
Base-Base interactions energy: -331.565
where: short stacking energy: -127.748
Base-Backbone interact. energy: -0.525
local terms energy: -120.094009
where:
bonds (distance) C4'-P energy: -19.596
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -33.146
Dist. restrs. and SS energy: 6.396 (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: 6
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -578.687543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.687543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.870701 (E_RNA)
where:
Base-Base interactions energy: -422.561
where: short stacking energy: -165.725
Base-Backbone interact. energy: -0.145
local terms energy: -156.933370
where:
bonds (distance) C4'-P energy: -32.287
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -47.243
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -580.821685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.893236 (E_RNA)
where:
Base-Base interactions energy: -422.503
where: short stacking energy: -167.059
Base-Backbone interact. energy: -0.011
local terms energy: -158.380007
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -567.880589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.880589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.062429 (E_RNA)
where:
Base-Base interactions energy: -414.486
where: short stacking energy: -161.761
Base-Backbone interact. energy: -0.246
local terms energy: -153.330647
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -34.593
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -45.643
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: 4
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -557.264389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.264389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.349676 (E_RNA)
where:
Base-Base interactions energy: -407.387
where: short stacking energy: -153.293
Base-Backbone interact. energy: -0.240
local terms energy: -151.673236
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -31.124
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -45.280
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -550.920043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.920043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.083021 (E_RNA)
where:
Base-Base interactions energy: -401.935
where: short stacking energy: -156.938
Base-Backbone interact. energy: -0.005
local terms energy: -149.143355
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -21.370
flat angles C4'-P-C4' energy: -31.017
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -45.216
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: 6, replica: 2
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -550.428662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.428662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.607122 (E_RNA)
where:
Base-Base interactions energy: -392.712
where: short stacking energy: -153.178
Base-Backbone interact. energy: -0.452
local terms energy: -158.516928
where:
bonds (distance) C4'-P energy: -16.901
bonds (distance) P-C4' energy: -31.392
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -26.552
tors. eta vs tors. theta energy: -50.347
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -536.239798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.239798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.631660 (E_RNA)
where:
Base-Base interactions energy: -390.112
where: short stacking energy: -152.778
Base-Backbone interact. energy: -0.002
local terms energy: -146.517945
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -17.466
tors. eta vs tors. theta energy: -41.792
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: 8, replica: 7
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -529.506729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.506729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.067517 (E_RNA)
where:
Base-Base interactions energy: -385.495
where: short stacking energy: -151.349
Base-Backbone interact. energy: -0.002
local terms energy: -145.745076
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -43.363
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -457.079813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.079813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.578309 (E_RNA)
where:
Base-Base interactions energy: -340.799
where: short stacking energy: -128.150
Base-Backbone interact. energy: -0.043
local terms energy: -119.735837
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -30.408
Dist. restrs. and SS energy: 3.498 (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: 5
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -433.839399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.839399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.578408 (E_RNA)
where:
Base-Base interactions energy: -326.096
where: short stacking energy: -121.490
Base-Backbone interact. energy: 0.061
local terms energy: -114.543855
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -12.430
flat angles C4'-P-C4' energy: -26.195
flat angles P-C4'-P energy: -17.116
tors. eta vs tors. theta energy: -33.543
Dist. restrs. and SS energy: 6.739 (S_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: 320
Temperature: 0.900000
Total energy: -589.990307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.990307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.148574 (E_RNA)
where:
Base-Base interactions energy: -422.828
where: short stacking energy: -170.365
Base-Backbone interact. energy: -0.025
local terms energy: -167.295435
where:
bonds (distance) C4'-P energy: -32.925
bonds (distance) P-C4' energy: -23.778
flat angles C4'-P-C4' energy: -34.509
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -51.498
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: 6
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -571.860905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.860905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.207682 (E_RNA)
where:
Base-Base interactions energy: -409.350
where: short stacking energy: -159.623
Base-Backbone interact. energy: -0.005
local terms energy: -162.852398
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -35.674
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -46.938
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: 3, replica: 4
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -566.706341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.706341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.094859 (E_RNA)
where:
Base-Base interactions energy: -402.053
where: short stacking energy: -155.253
Base-Backbone interact. energy: -0.122
local terms energy: -166.135927
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -33.320
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -25.520
tors. eta vs tors. theta energy: -46.325
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -568.805182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.805182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.324641 (E_RNA)
where:
Base-Base interactions energy: -410.690
where: short stacking energy: -159.318
Base-Backbone interact. energy: -0.000
local terms energy: -158.634258
where:
bonds (distance) C4'-P energy: -27.920
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -44.079
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: 320
Temperature: 1.100000
Total energy: -545.984794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.984794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.437001 (E_RNA)
where:
Base-Base interactions energy: -403.977
where: short stacking energy: -160.682
Base-Backbone interact. energy: -0.003
local terms energy: -142.457886
where:
bonds (distance) C4'-P energy: -17.884
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -44.047
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: 6, replica: 2
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -547.676669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.676669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.157618 (E_RNA)
where:
Base-Base interactions energy: -402.772
where: short stacking energy: -156.764
Base-Backbone interact. energy: -0.055
local terms energy: -146.082239
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -15.747
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -542.777385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.777385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.737470 (E_RNA)
where:
Base-Base interactions energy: -397.819
where: short stacking energy: -158.850
Base-Backbone interact. energy: -0.002
local terms energy: -145.917041
where:
bonds (distance) C4'-P energy: -13.840
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.960 (S_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: 320
Temperature: 1.250000
Total energy: -529.751785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.751785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.034717 (E_RNA)
where:
Base-Base interactions energy: -396.385
where: short stacking energy: -154.663
Base-Backbone interact. energy: -0.203
local terms energy: -133.446625
where:
bonds (distance) C4'-P energy: -16.634
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -18.217
tors. eta vs tors. theta energy: -44.840
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: 5
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -437.876941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.876941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.671971 (E_RNA)
where:
Base-Base interactions energy: -324.572
where: short stacking energy: -106.568
Base-Backbone interact. energy: 1.909
local terms energy: -116.228021
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -21.225
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -27.986
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -446.982413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.982413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.004695 (E_RNA)
where:
Base-Base interactions energy: -334.242
where: short stacking energy: -122.596
Base-Backbone interact. energy: 0.009
local terms energy: -113.771508
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -19.746
flat angles C4'-P-C4' energy: -18.125
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -28.163
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: 1, replica: 8
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -586.205426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.205426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.257751 (E_RNA)
where:
Base-Base interactions energy: -426.017
where: short stacking energy: -171.000
Base-Backbone interact. energy: -0.001
local terms energy: -160.239573
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -49.752
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -582.710707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.710707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.920619 (E_RNA)
where:
Base-Base interactions energy: -431.899
where: short stacking energy: -175.140
Base-Backbone interact. energy: -0.588
local terms energy: -151.693132
where:
bonds (distance) C4'-P energy: -19.229
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -579.578262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.578262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.979067 (E_RNA)
where:
Base-Base interactions energy: -410.322
where: short stacking energy: -163.458
Base-Backbone interact. energy: -0.008
local terms energy: -169.649423
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -35.956
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -50.020
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: 10
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -555.090766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.090766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.304071 (E_RNA)
where:
Base-Base interactions energy: -415.163
where: short stacking energy: -156.017
Base-Backbone interact. energy: -0.002
local terms energy: -140.139306
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -43.728
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: 1
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -539.797229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.797229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.015015 (E_RNA)
where:
Base-Base interactions energy: -394.002
where: short stacking energy: -153.900
Base-Backbone interact. energy: -0.013
local terms energy: -145.999401
where:
bonds (distance) C4'-P energy: -22.672
bonds (distance) P-C4' energy: -26.696
flat angles C4'-P-C4' energy: -29.810
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -43.477
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: 3
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -552.734008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.734008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.004946 (E_RNA)
where:
Base-Base interactions energy: -407.592
where: short stacking energy: -155.379
Base-Backbone interact. energy: -0.003
local terms energy: -146.215455
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -25.230
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -45.918
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -544.591339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.591339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.672149 (E_RNA)
where:
Base-Base interactions energy: -392.744
where: short stacking energy: -145.755
Base-Backbone interact. energy: -0.011
local terms energy: -151.986165
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -46.284
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -534.960624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.960624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.234241 (E_RNA)
where:
Base-Base interactions energy: -402.699
where: short stacking energy: -152.931
Base-Backbone interact. energy: -0.003
local terms energy: -132.531844
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -14.690
tors. eta vs tors. theta energy: -47.008
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: 5
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -428.650144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.650144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.345142 (E_RNA)
where:
Base-Base interactions energy: -317.501
where: short stacking energy: -118.348
Base-Backbone interact. energy: -0.812
local terms energy: -116.032363
where:
bonds (distance) C4'-P energy: -16.746
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -25.250
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -30.390
Dist. restrs. and SS energy: 5.695 (S_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: 321
Temperature: 1.350000
Total energy: -438.643073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.643073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.975410 (E_RNA)
where:
Base-Base interactions energy: -337.031
where: short stacking energy: -119.599
Base-Backbone interact. energy: 2.794
local terms energy: -111.738104
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -21.970
flat angles C4'-P-C4' energy: -25.662
flat angles P-C4'-P energy: -12.408
tors. eta vs tors. theta energy: -29.460
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -588.427357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.427357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.482716 (E_RNA)
where:
Base-Base interactions energy: -421.360
where: short stacking energy: -168.201
Base-Backbone interact. energy: -0.002
local terms energy: -167.329650
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -50.044
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -588.057883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.057883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.258762 (E_RNA)
where:
Base-Base interactions energy: -423.120
where: short stacking energy: -169.908
Base-Backbone interact. energy: -0.000
local terms energy: -165.138373
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -30.806
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -49.712
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: 3, replica: 10
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -570.732267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.732267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.948118 (E_RNA)
where:
Base-Base interactions energy: -421.615
where: short stacking energy: -168.849
Base-Backbone interact. energy: -0.405
local terms energy: -148.928219
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -48.838
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -571.653972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.653972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.829216 (E_RNA)
where:
Base-Base interactions energy: -420.439
where: short stacking energy: -168.760
Base-Backbone interact. energy: -0.037
local terms energy: -151.352665
where:
bonds (distance) C4'-P energy: -24.013
bonds (distance) P-C4' energy: -22.293
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -47.579
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: 5, replica: 3
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -569.095157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.095157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.272629 (E_RNA)
where:
Base-Base interactions energy: -415.619
where: short stacking energy: -165.858
Base-Backbone interact. energy: -0.006
local terms energy: -153.647865
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -32.805
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -48.257
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: 1
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -541.386529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.622670 (E_RNA)
where:
Base-Base interactions energy: -398.465
where: short stacking energy: -153.542
Base-Backbone interact. energy: -0.032
local terms energy: -143.125036
where:
bonds (distance) C4'-P energy: -15.805
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -46.060
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: 7
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -549.134410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.134410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.444726 (E_RNA)
where:
Base-Base interactions energy: -404.640
where: short stacking energy: -162.270
Base-Backbone interact. energy: -0.292
local terms energy: -144.634591
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -23.608
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -23.664
tors. eta vs tors. theta energy: -49.678
Dist. restrs. and SS energy: 0.310 (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: 322
Temperature: 1.250000
Total energy: -536.557094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.557094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.139146 (E_RNA)
where:
Base-Base interactions energy: -404.552
where: short stacking energy: -157.672
Base-Backbone interact. energy: -0.102
local terms energy: -135.517809
where:
bonds (distance) C4'-P energy: -13.113
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -43.909
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.033 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -454.393113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.393113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.049890 (E_RNA)
where:
Base-Base interactions energy: -331.839
where: short stacking energy: -120.225
Base-Backbone interact. energy: 0.171
local terms energy: -129.382043
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -26.314
flat angles P-C4'-P energy: -18.512
tors. eta vs tors. theta energy: -32.965
Dist. restrs. and SS energy: 6.657 (S_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: 322
Temperature: 1.350000
Total energy: -411.321943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.321943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.518793 (E_RNA)
where:
Base-Base interactions energy: -311.861
where: short stacking energy: -118.362
Base-Backbone interact. energy: -0.717
local terms energy: -103.519886
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -14.989
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -25.775
Dist. restrs. and SS energy: 3.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -584.700965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.700965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.874270 (E_RNA)
where:
Base-Base interactions energy: -419.954
where: short stacking energy: -158.468
Base-Backbone interact. energy: 0.029
local terms energy: -165.286622
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -26.787
tors. eta vs tors. theta energy: -49.135
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -579.643418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.643418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.333767 (E_RNA)
where:
Base-Base interactions energy: -416.638
where: short stacking energy: -166.827
Base-Backbone interact. energy: -0.000
local terms energy: -163.695509
where:
bonds (distance) C4'-P energy: -30.506
bonds (distance) P-C4' energy: -28.431
flat angles C4'-P-C4' energy: -32.872
flat angles P-C4'-P energy: -27.100
tors. eta vs tors. theta energy: -44.787
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: 3, replica: 10
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -565.021520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.021520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.246354 (E_RNA)
where:
Base-Base interactions energy: -411.507
where: short stacking energy: -161.399
Base-Backbone interact. energy: -0.002
local terms energy: -153.737949
where:
bonds (distance) C4'-P energy: -13.795
bonds (distance) P-C4' energy: -34.065
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -24.268
tors. eta vs tors. theta energy: -50.498
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: 6
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -568.776595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.776595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.977711 (E_RNA)
where:
Base-Base interactions energy: -408.665
where: short stacking energy: -163.581
Base-Backbone interact. energy: -0.001
local terms energy: -160.311630
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -29.383
tors. eta vs tors. theta energy: -48.340
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: 5, replica: 3
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -557.577691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.577691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.128609 (E_RNA)
where:
Base-Base interactions energy: -403.180
where: short stacking energy: -155.314
Base-Backbone interact. energy: -0.211
local terms energy: -154.737094
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -25.845
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -46.772
Dist. restrs. and SS energy: 0.551 (S_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: 323
Temperature: 1.150000
Total energy: -562.395113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.395113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.648049 (E_RNA)
where:
Base-Base interactions energy: -413.921
where: short stacking energy: -159.624
Base-Backbone interact. energy: -0.006
local terms energy: -148.721546
where:
bonds (distance) C4'-P energy: -23.979
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -46.924
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: 7
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -541.390097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.390097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.735544 (E_RNA)
where:
Base-Base interactions energy: -400.939
where: short stacking energy: -155.986
Base-Backbone interact. energy: -0.003
local terms energy: -140.794083
where:
bonds (distance) C4'-P energy: -19.119
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -45.295
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: 2
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -544.107253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.107253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.604328 (E_RNA)
where:
Base-Base interactions energy: -397.756
where: short stacking energy: -147.319
Base-Backbone interact. energy: -0.008
local terms energy: -147.711530
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -25.040
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -47.720
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -457.879025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.879025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.249713 (E_RNA)
where:
Base-Base interactions energy: -339.368
where: short stacking energy: -127.601
Base-Backbone interact. energy: -0.705
local terms energy: -118.177452
where:
bonds (distance) C4'-P energy: -18.862
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: -30.900
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: 5
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -426.864911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.864911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.932694 (E_RNA)
where:
Base-Base interactions energy: -321.886
where: short stacking energy: -114.159
Base-Backbone interact. energy: 1.254
local terms energy: -109.301039
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -20.463
flat angles P-C4'-P energy: -15.758
tors. eta vs tors. theta energy: -32.844
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -592.396726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.396726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.526476 (E_RNA)
where:
Base-Base interactions energy: -424.152
where: short stacking energy: -166.646
Base-Backbone interact. energy: -0.001
local terms energy: -168.372804
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -25.815
tors. eta vs tors. theta energy: -49.773
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: 4
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -597.240057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.240057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.540243 (E_RNA)
where:
Base-Base interactions energy: -429.439
where: short stacking energy: -173.457
Base-Backbone interact. energy: 1.584
local terms energy: -169.685167
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -32.432
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -52.332
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -566.248253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.248253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.459378 (E_RNA)
where:
Base-Base interactions energy: -418.698
where: short stacking energy: -165.334
Base-Backbone interact. energy: -0.055
local terms energy: -148.096276
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -25.832
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -567.658465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.658465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.728188 (E_RNA)
where:
Base-Base interactions energy: -412.317
where: short stacking energy: -160.474
Base-Backbone interact. energy: -0.290
local terms energy: -155.121676
where:
bonds (distance) C4'-P energy: -22.604
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -26.408
tors. eta vs tors. theta energy: -47.329
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: 5, replica: 1
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -554.440174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.440174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.828865 (E_RNA)
where:
Base-Base interactions energy: -413.478
where: short stacking energy: -163.629
Base-Backbone interact. energy: -0.032
local terms energy: -141.318721
where:
bonds (distance) C4'-P energy: -18.940
bonds (distance) P-C4' energy: -20.793
flat angles C4'-P-C4' energy: -30.022
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -49.068
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: 6, replica: 3
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -551.236998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.660451 (E_RNA)
where:
Base-Base interactions energy: -401.019
where: short stacking energy: -154.471
Base-Backbone interact. energy: -0.412
local terms energy: -150.229809
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -45.103
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: 7, replica: 2
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -545.076649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.076649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.242087 (E_RNA)
where:
Base-Base interactions energy: -398.683
where: short stacking energy: -157.995
Base-Backbone interact. energy: -0.001
local terms energy: -146.558301
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -47.707
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: 7
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -539.605680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.605680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.895866 (E_RNA)
where:
Base-Base interactions energy: -400.797
where: short stacking energy: -154.938
Base-Backbone interact. energy: -0.272
local terms energy: -138.827701
where:
bonds (distance) C4'-P energy: -22.230
bonds (distance) P-C4' energy: -25.945
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -16.021
tors. eta vs tors. theta energy: -42.579
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: 9, replica: 5
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -464.736742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.736742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.254092 (E_RNA)
where:
Base-Base interactions energy: -341.985
where: short stacking energy: -120.028
Base-Backbone interact. energy: 0.790
local terms energy: -124.059125
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -18.009
flat angles P-C4'-P energy: -14.687
tors. eta vs tors. theta energy: -35.635
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: 10, replica: 9
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -472.652584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.652584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.211719 (E_RNA)
where:
Base-Base interactions energy: -353.199
where: short stacking energy: -128.042
Base-Backbone interact. energy: -0.793
local terms energy: -119.220098
where:
bonds (distance) C4'-P energy: -19.038
bonds (distance) P-C4' energy: -17.963
flat angles C4'-P-C4' energy: -25.525
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -31.957
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: 8
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -588.768037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.768037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.100050 (E_RNA)
where:
Base-Base interactions energy: -430.179
where: short stacking energy: -171.722
Base-Backbone interact. energy: 0.022
local terms energy: -158.943114
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -48.435
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: 325
Temperature: 0.950000
Total energy: -577.406997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.406997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.565754 (E_RNA)
where:
Base-Base interactions energy: -417.421
where: short stacking energy: -162.660
Base-Backbone interact. energy: -0.158
local terms energy: -161.091702
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -26.542
flat angles C4'-P-C4' energy: -31.681
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -47.895
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -574.029776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.029776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.256365 (E_RNA)
where:
Base-Base interactions energy: -418.323
where: short stacking energy: -164.725
Base-Backbone interact. energy: -0.000
local terms energy: -158.321913
where:
bonds (distance) C4'-P energy: -30.491
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -558.571036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.571036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.718807 (E_RNA)
where:
Base-Base interactions energy: -410.238
where: short stacking energy: -160.657
Base-Backbone interact. energy: -0.128
local terms energy: -148.353597
where:
bonds (distance) C4'-P energy: -24.939
bonds (distance) P-C4' energy: -29.345
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -47.794
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: 325
Temperature: 1.100000
Total energy: -552.679999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.679999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.813417 (E_RNA)
where:
Base-Base interactions energy: -411.267
where: short stacking energy: -162.389
Base-Backbone interact. energy: -0.001
local terms energy: -141.546214
where:
bonds (distance) C4'-P energy: -22.199
bonds (distance) P-C4' energy: -28.344
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -44.525
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: 6, replica: 2
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -551.012824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.012824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.306193 (E_RNA)
where:
Base-Base interactions energy: -399.492
where: short stacking energy: -156.349
Base-Backbone interact. energy: -0.032
local terms energy: -151.985649
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -554.977430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.977430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.261515 (E_RNA)
where:
Base-Base interactions energy: -411.058
where: short stacking energy: -159.750
Base-Backbone interact. energy: -0.056
local terms energy: -144.146945
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -45.244
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: 8, replica: 7
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -522.650906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.650906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.930934 (E_RNA)
where:
Base-Base interactions energy: -380.904
where: short stacking energy: -146.178
Base-Backbone interact. energy: -0.609
local terms energy: -141.417171
where:
bonds (distance) C4'-P energy: -24.074
bonds (distance) P-C4' energy: -31.123
flat angles C4'-P-C4' energy: -25.640
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -42.192
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: 9, replica: 5
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -478.672003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.672003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.040087 (E_RNA)
where:
Base-Base interactions energy: -350.740
where: short stacking energy: -134.454
Base-Backbone interact. energy: 1.632
local terms energy: -129.932391
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -25.884
flat angles P-C4'-P energy: -20.170
tors. eta vs tors. theta energy: -32.351
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: 10, replica: 9
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -440.372571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.372571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.277937 (E_RNA)
where:
Base-Base interactions energy: -329.145
where: short stacking energy: -116.166
Base-Backbone interact. energy: -1.352
local terms energy: -110.780281
where:
bonds (distance) C4'-P energy: -20.874
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -19.479
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: -28.796
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: 1, replica: 4
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -576.813802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.813802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.364771 (E_RNA)
where:
Base-Base interactions energy: -421.435
where: short stacking energy: -163.681
Base-Backbone interact. energy: -0.047
local terms energy: -155.882560
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -47.847
Dist. restrs. and SS energy: 0.551 (S_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: -582.084507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.084507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.286762 (E_RNA)
where:
Base-Base interactions energy: -415.840
where: short stacking energy: -165.628
Base-Backbone interact. energy: -0.240
local terms energy: -166.347472
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.202 (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: 326
Temperature: 1.000000
Total energy: -577.651652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.651652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.876427 (E_RNA)
where:
Base-Base interactions energy: -424.077
where: short stacking energy: -169.897
Base-Backbone interact. energy: -0.000
local terms energy: -153.798783
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -23.398
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -48.936
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: 326
Temperature: 1.050000
Total energy: -566.790676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.790676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.029986 (E_RNA)
where:
Base-Base interactions energy: -415.992
where: short stacking energy: -161.822
Base-Backbone interact. energy: -0.016
local terms energy: -152.123470
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -17.001
tors. eta vs tors. theta energy: -48.285
Dist. restrs. and SS energy: 0.239 (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: 2
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -567.290330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.290330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.393714 (E_RNA)
where:
Base-Base interactions energy: -417.553
where: short stacking energy: -161.195
Base-Backbone interact. energy: -0.314
local terms energy: -149.527242
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -18.071
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -552.483438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.483438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.734352 (E_RNA)
where:
Base-Base interactions energy: -405.418
where: short stacking energy: -158.440
Base-Backbone interact. energy: -0.046
local terms energy: -147.270124
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -45.574
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -534.272192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.272192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.669701 (E_RNA)
where:
Base-Base interactions energy: -399.829
where: short stacking energy: -151.603
Base-Backbone interact. energy: -0.019
local terms energy: -136.445362
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -40.811
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -547.138260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.138260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.388376 (E_RNA)
where:
Base-Base interactions energy: -396.244
where: short stacking energy: -151.922
Base-Backbone interact. energy: -0.024
local terms energy: -151.119887
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -21.722
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -21.805
tors. eta vs tors. theta energy: -48.836
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: 9, replica: 5
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -463.961157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.961157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.485733 (E_RNA)
where:
Base-Base interactions energy: -346.455
where: short stacking energy: -123.953
Base-Backbone interact. energy: 3.804
local terms energy: -121.835122
where:
bonds (distance) C4'-P energy: -13.963
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -28.110
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -32.827
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: 10, replica: 9
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -445.442952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.442952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.288389 (E_RNA)
where:
Base-Base interactions energy: -336.141
where: short stacking energy: -122.925
Base-Backbone interact. energy: 5.657
local terms energy: -117.804878
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -12.870
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -32.663
Dist. restrs. and SS energy: 2.845 (S_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: 327
Temperature: 0.900000
Total energy: -583.090162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.279595 (E_RNA)
where:
Base-Base interactions energy: -431.072
where: short stacking energy: -167.515
Base-Backbone interact. energy: -0.414
local terms energy: -153.652668
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -585.700720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.700720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.817398 (E_RNA)
where:
Base-Base interactions energy: -415.579
where: short stacking energy: -162.681
Base-Backbone interact. energy: -0.285
local terms energy: -169.953263
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -35.145
flat angles P-C4'-P energy: -28.542
tors. eta vs tors. theta energy: -49.444
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: 327
Temperature: 1.000000
Total energy: -576.686186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.686186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.879584 (E_RNA)
where:
Base-Base interactions energy: -420.087
where: short stacking energy: -161.744
Base-Backbone interact. energy: -0.003
local terms energy: -156.789735
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -46.209
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: 327
Temperature: 1.050000
Total energy: -571.481078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.481078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.727184 (E_RNA)
where:
Base-Base interactions energy: -408.258
where: short stacking energy: -159.396
Base-Backbone interact. energy: -0.001
local terms energy: -163.468288
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -47.871
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: 1
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -549.930432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.930432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.154608 (E_RNA)
where:
Base-Base interactions energy: -403.875
where: short stacking energy: -154.522
Base-Backbone interact. energy: -0.024
local terms energy: -146.256296
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -22.166
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -44.545
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: 10
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -555.079541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.079541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.167139 (E_RNA)
where:
Base-Base interactions energy: -400.786
where: short stacking energy: -155.328
Base-Backbone interact. energy: -0.012
local terms energy: -154.469883
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -20.098
tors. eta vs tors. theta energy: -47.163
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -539.610722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.610722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.738272 (E_RNA)
where:
Base-Base interactions energy: -398.902
where: short stacking energy: -154.831
Base-Backbone interact. energy: -0.003
local terms energy: -141.165826
where:
bonds (distance) C4'-P energy: -32.016
bonds (distance) P-C4' energy: -17.672
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -42.501
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -542.275562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.275562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.537716 (E_RNA)
where:
Base-Base interactions energy: -393.413
where: short stacking energy: -152.871
Base-Backbone interact. energy: -0.004
local terms energy: -152.288634
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -46.897
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.168 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -463.787564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.787564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.418956 (E_RNA)
where:
Base-Base interactions energy: -343.191
where: short stacking energy: -123.673
Base-Backbone interact. energy: 0.738
local terms energy: -121.965254
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -24.583
flat angles C4'-P-C4' energy: -22.534
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -33.133
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: 10, replica: 9
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -455.242726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.242726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.218598 (E_RNA)
where:
Base-Base interactions energy: -331.957
where: short stacking energy: -129.451
Base-Backbone interact. energy: -0.647
local terms energy: -125.614422
where:
bonds (distance) C4'-P energy: -18.429
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -21.936
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -30.941
Dist. restrs. and SS energy: 2.976 (S_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: 328
Temperature: 0.900000
Total energy: -585.600762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.600762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.675991 (E_RNA)
where:
Base-Base interactions energy: -423.277
where: short stacking energy: -166.596
Base-Backbone interact. energy: 0.331
local terms energy: -163.701871
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -50.065
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -588.440083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.440083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.530232 (E_RNA)
where:
Base-Base interactions energy: -421.390
where: short stacking energy: -163.759
Base-Backbone interact. energy: -0.014
local terms energy: -167.126258
where:
bonds (distance) C4'-P energy: -31.245
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -47.347
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: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -577.389386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.389386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.589253 (E_RNA)
where:
Base-Base interactions energy: -416.840
where: short stacking energy: -163.042
Base-Backbone interact. energy: -0.001
local terms energy: -161.121174
where:
bonds (distance) C4'-P energy: -25.076
bonds (distance) P-C4' energy: -33.778
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -26.079
tors. eta vs tors. theta energy: -46.090
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -577.206150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.206150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.352956 (E_RNA)
where:
Base-Base interactions energy: -414.645
where: short stacking energy: -166.225
Base-Backbone interact. energy: -0.227
local terms energy: -163.779679
where:
bonds (distance) C4'-P energy: -26.156
bonds (distance) P-C4' energy: -29.776
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -49.364
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -557.860610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.860610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.039058 (E_RNA)
where:
Base-Base interactions energy: -399.429
where: short stacking energy: -151.536
Base-Backbone interact. energy: -0.007
local terms energy: -160.784566
where:
bonds (distance) C4'-P energy: -33.392
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -546.228806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.625336 (E_RNA)
where:
Base-Base interactions energy: -407.534
where: short stacking energy: -160.146
Base-Backbone interact. energy: -0.127
local terms energy: -138.964159
where:
bonds (distance) C4'-P energy: -17.909
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -26.117
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -45.804
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: 7
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -541.438094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.438094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.948361 (E_RNA)
where:
Base-Base interactions energy: -401.734
where: short stacking energy: -156.011
Base-Backbone interact. energy: -0.003
local terms energy: -140.527074
where:
bonds (distance) C4'-P energy: -24.080
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -45.587
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -539.375491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.415744 (E_RNA)
where:
Base-Base interactions energy: -399.018
where: short stacking energy: -153.479
Base-Backbone interact. energy: -0.013
local terms energy: -140.384969
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -17.390
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -18.821
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -470.221793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.221793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.462882 (E_RNA)
where:
Base-Base interactions energy: -352.644
where: short stacking energy: -124.079
Base-Backbone interact. energy: -0.844
local terms energy: -118.215634
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -22.517
flat angles C4'-P-C4' energy: -26.239
flat angles P-C4'-P energy: -17.815
tors. eta vs tors. theta energy: -31.015
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -450.876464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.876464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.594462 (E_RNA)
where:
Base-Base interactions energy: -341.467
where: short stacking energy: -129.117
Base-Backbone interact. energy: -0.335
local terms energy: -111.792636
where:
bonds (distance) C4'-P energy: -17.156
bonds (distance) P-C4' energy: -22.000
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -32.428
Dist. restrs. and SS energy: 2.718 (S_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: 329
Temperature: 0.900000
Total energy: -588.846355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.846355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.946100 (E_RNA)
where:
Base-Base interactions energy: -420.394
where: short stacking energy: -172.019
Base-Backbone interact. energy: -0.593
local terms energy: -168.458798
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -27.963
tors. eta vs tors. theta energy: -50.459
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -579.537194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.537194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.956610 (E_RNA)
where:
Base-Base interactions energy: -422.077
where: short stacking energy: -165.177
Base-Backbone interact. energy: -0.245
local terms energy: -160.224387
where:
bonds (distance) C4'-P energy: -24.469
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -580.728186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.728186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.030690 (E_RNA)
where:
Base-Base interactions energy: -421.042
where: short stacking energy: -167.944
Base-Backbone interact. energy: -0.042
local terms energy: -159.946743
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -30.177
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -48.738
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: 4, replica: 10
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -561.267433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.267433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.395559 (E_RNA)
where:
Base-Base interactions energy: -399.572
where: short stacking energy: -155.122
Base-Backbone interact. energy: -0.010
local terms energy: -162.727317
where:
bonds (distance) C4'-P energy: -31.903
bonds (distance) P-C4' energy: -26.736
flat angles C4'-P-C4' energy: -32.751
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -570.662629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.662629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.045314 (E_RNA)
where:
Base-Base interactions energy: -417.851
where: short stacking energy: -168.166
Base-Backbone interact. energy: -0.001
local terms energy: -153.192839
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -48.692
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: 6, replica: 7
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -544.672994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.672994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.806048 (E_RNA)
where:
Base-Base interactions energy: -406.267
where: short stacking energy: -155.038
Base-Backbone interact. energy: 0.577
local terms energy: -140.385702
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -22.593
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -16.095
tors. eta vs tors. theta energy: -45.096
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -545.279845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.279845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.620965 (E_RNA)
where:
Base-Base interactions energy: -392.264
where: short stacking energy: -157.361
Base-Backbone interact. energy: -0.291
local terms energy: -153.065777
where:
bonds (distance) C4'-P energy: -20.304
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -46.320
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: 8, replica: 3
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -538.552653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.552653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.807399 (E_RNA)
where:
Base-Base interactions energy: -391.075
where: short stacking energy: -157.387
Base-Backbone interact. energy: -0.169
local terms energy: -147.563853
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -49.495
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: 9, replica: 9
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -481.526907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.526907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.418709 (E_RNA)
where:
Base-Base interactions energy: -365.021
where: short stacking energy: -138.756
Base-Backbone interact. energy: 1.351
local terms energy: -119.801757
where:
bonds (distance) C4'-P energy: -17.287
bonds (distance) P-C4' energy: -25.169
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: -35.060
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -478.184497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.184497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.632693 (E_RNA)
where:
Base-Base interactions energy: -354.598
where: short stacking energy: -130.023
Base-Backbone interact. energy: 2.603
local terms energy: -126.637670
where:
bonds (distance) C4'-P energy: -25.549
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -19.670
tors. eta vs tors. theta energy: -33.933
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: 1, replica: 2
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -591.953053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.953053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.125218 (E_RNA)
where:
Base-Base interactions energy: -425.734
where: short stacking energy: -166.359
Base-Backbone interact. energy: -0.018
local terms energy: -166.373353
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -51.190
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: 330
Temperature: 0.950000
Total energy: -581.535995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.535995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.672423 (E_RNA)
where:
Base-Base interactions energy: -423.354
where: short stacking energy: -166.611
Base-Backbone interact. energy: -0.000
local terms energy: -158.318209
where:
bonds (distance) C4'-P energy: -27.966
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -49.228
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: 3, replica: 6
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -574.304913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.304913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.411072 (E_RNA)
where:
Base-Base interactions energy: -417.880
where: short stacking energy: -163.953
Base-Backbone interact. energy: -0.008
local terms energy: -156.522964
where:
bonds (distance) C4'-P energy: -25.535
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -50.431
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: 10
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -566.683061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.683061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.981162 (E_RNA)
where:
Base-Base interactions energy: -416.738
where: short stacking energy: -162.041
Base-Backbone interact. energy: -0.009
local terms energy: -150.233834
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -14.506
tors. eta vs tors. theta energy: -47.454
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -563.598174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.598174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.757260 (E_RNA)
where:
Base-Base interactions energy: -400.311
where: short stacking energy: -157.189
Base-Backbone interact. energy: -0.000
local terms energy: -164.068665
where:
bonds (distance) C4'-P energy: -31.131
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -50.348
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -536.743809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.743809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.516307 (E_RNA)
where:
Base-Base interactions energy: -393.655
where: short stacking energy: -149.110
Base-Backbone interact. energy: -0.007
local terms energy: -144.923386
where:
bonds (distance) C4'-P energy: -22.496
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -45.163
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -525.779634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.779634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.372850 (E_RNA)
where:
Base-Base interactions energy: -392.816
where: short stacking energy: -153.210
Base-Backbone interact. energy: -0.614
local terms energy: -132.942944
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -22.653
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -12.636
tors. eta vs tors. theta energy: -46.327
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: 8, replica: 1
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -544.221567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.221567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.103536 (E_RNA)
where:
Base-Base interactions energy: -393.008
where: short stacking energy: -158.323
Base-Backbone interact. energy: 1.010
local terms energy: -153.104923
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -28.673
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -44.940
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: 9, replica: 9
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -476.009329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.009329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.534058 (E_RNA)
where:
Base-Base interactions energy: -349.397
where: short stacking energy: -131.220
Base-Backbone interact. energy: -0.347
local terms energy: -131.720443
where:
bonds (distance) C4'-P energy: -20.964
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -25.177
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -35.171
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.931 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -472.343042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.343042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.278649 (E_RNA)
where:
Base-Base interactions energy: -352.111
where: short stacking energy: -133.205
Base-Backbone interact. energy: 0.456
local terms energy: -123.623632
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -19.062
flat angles C4'-P-C4' energy: -26.388
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -32.140
Dist. restrs. and SS energy: 2.936 (S_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: 331
Temperature: 0.900000
Total energy: -588.821538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.821538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.170604 (E_RNA)
where:
Base-Base interactions energy: -421.257
where: short stacking energy: -168.413
Base-Backbone interact. energy: -0.022
local terms energy: -167.891182
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -31.147
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -26.651
tors. eta vs tors. theta energy: -49.992
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: 2, replica: 6
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -586.857755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.857755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.055799 (E_RNA)
where:
Base-Base interactions energy: -418.441
where: short stacking energy: -162.800
Base-Backbone interact. energy: -0.416
local terms energy: -168.198975
where:
bonds (distance) C4'-P energy: -29.774
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -34.037
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -568.987042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.987042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.157337 (E_RNA)
where:
Base-Base interactions energy: -415.031
where: short stacking energy: -161.054
Base-Backbone interact. energy: -0.013
local terms energy: -155.755861
where:
bonds (distance) C4'-P energy: -28.285
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -35.310
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -46.110
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -567.077989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.077989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.291429 (E_RNA)
where:
Base-Base interactions energy: -409.474
where: short stacking energy: -161.770
Base-Backbone interact. energy: -0.002
local terms energy: -157.816163
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -49.537
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: 10
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -557.473426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.473426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.856860 (E_RNA)
where:
Base-Base interactions energy: -415.295
where: short stacking energy: -156.137
Base-Backbone interact. energy: -0.399
local terms energy: -142.316842
where:
bonds (distance) C4'-P energy: -21.126
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -44.488
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -543.253584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.253584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.758519 (E_RNA)
where:
Base-Base interactions energy: -393.414
where: short stacking energy: -154.901
Base-Backbone interact. energy: -0.026
local terms energy: -153.754772
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -24.445
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.436 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -565.327892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.327892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.525765 (E_RNA)
where:
Base-Base interactions energy: -415.570
where: short stacking energy: -162.604
Base-Backbone interact. energy: -0.001
local terms energy: -149.954673
where:
bonds (distance) C4'-P energy: -19.724
bonds (distance) P-C4' energy: -22.068
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -48.525
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: 331
Temperature: 1.250000
Total energy: -533.171195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.171195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.376237 (E_RNA)
where:
Base-Base interactions energy: -393.048
where: short stacking energy: -150.001
Base-Backbone interact. energy: -0.177
local terms energy: -140.158423
where:
bonds (distance) C4'-P energy: -17.368
bonds (distance) P-C4' energy: -22.249
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -26.834
tors. eta vs tors. theta energy: -45.063
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -473.648452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.648452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.017098 (E_RNA)
where:
Base-Base interactions energy: -360.002
where: short stacking energy: -136.153
Base-Backbone interact. energy: 4.159
local terms energy: -119.382988
where:
bonds (distance) C4'-P energy: -11.111
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -12.932
tors. eta vs tors. theta energy: -38.807
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -454.114599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.114599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.182534 (E_RNA)
where:
Base-Base interactions energy: -335.187
where: short stacking energy: -122.952
Base-Backbone interact. energy: 0.999
local terms energy: -122.994581
where:
bonds (distance) C4'-P energy: -21.350
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -29.542
Dist. restrs. and SS energy: 3.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -595.547581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.547581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.730532 (E_RNA)
where:
Base-Base interactions energy: -430.771
where: short stacking energy: -163.769
Base-Backbone interact. energy: -0.046
local terms energy: -164.913667
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -28.866
tors. eta vs tors. theta energy: -47.134
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: 2, replica: 2
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -579.243641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.243641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.531239 (E_RNA)
where:
Base-Base interactions energy: -413.586
where: short stacking energy: -167.291
Base-Backbone interact. energy: -0.488
local terms energy: -165.457369
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -36.014
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: -51.459
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: 3, replica: 8
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -582.605892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.605892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.941260 (E_RNA)
where:
Base-Base interactions energy: -414.629
where: short stacking energy: -169.049
Base-Backbone interact. energy: -0.011
local terms energy: -169.530032
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -26.798
tors. eta vs tors. theta energy: -51.392
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -566.246528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.246528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.578304 (E_RNA)
where:
Base-Base interactions energy: -419.843
where: short stacking energy: -167.990
Base-Backbone interact. energy: -0.015
local terms energy: -146.720785
where:
bonds (distance) C4'-P energy: -19.364
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -49.532
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: 5, replica: 7
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -565.823527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.823527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.842228 (E_RNA)
where:
Base-Base interactions energy: -412.442
where: short stacking energy: -155.205
Base-Backbone interact. energy: -0.044
local terms energy: -153.355751
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -29.895
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -532.080552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.080552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.357197 (E_RNA)
where:
Base-Base interactions energy: -400.868
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.279
local terms energy: -132.676422
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -17.767
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -540.932889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.932889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.090310 (E_RNA)
where:
Base-Base interactions energy: -391.096
where: short stacking energy: -153.380
Base-Backbone interact. energy: -0.083
local terms energy: -149.911732
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -32.971
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -45.316
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: 8, replica: 1
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -533.325206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.325206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.755842 (E_RNA)
where:
Base-Base interactions energy: -389.131
where: short stacking energy: -154.616
Base-Backbone interact. energy: -0.023
local terms energy: -144.602298
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -43.692
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: 9, replica: 5
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -468.271038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.271038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.195278 (E_RNA)
where:
Base-Base interactions energy: -341.051
where: short stacking energy: -125.366
Base-Backbone interact. energy: -0.955
local terms energy: -127.188813
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -33.301
Dist. restrs. and SS energy: 0.924 (S_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: 332
Temperature: 1.350000
Total energy: -475.210893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.195801 (E_RNA)
where:
Base-Base interactions energy: -347.603
where: short stacking energy: -125.781
Base-Backbone interact. energy: 0.513
local terms energy: -129.105928
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -24.854
flat angles C4'-P-C4' energy: -24.413
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 0.985 (S_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: -587.984865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.984865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.154598 (E_RNA)
where:
Base-Base interactions energy: -427.591
where: short stacking energy: -172.017
Base-Backbone interact. energy: -0.253
local terms energy: -160.684307
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -50.718
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -585.407748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.407748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.502366 (E_RNA)
where:
Base-Base interactions energy: -421.886
where: short stacking energy: -172.169
Base-Backbone interact. energy: -0.001
local terms energy: -163.615797
where:
bonds (distance) C4'-P energy: -29.688
bonds (distance) P-C4' energy: -31.404
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -49.220
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: 3, replica: 8
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -576.378067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.378067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.578869 (E_RNA)
where:
Base-Base interactions energy: -419.141
where: short stacking energy: -168.863
Base-Backbone interact. energy: -0.571
local terms energy: -156.867707
where:
bonds (distance) C4'-P energy: -28.802
bonds (distance) P-C4' energy: -25.275
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -49.892
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: 4, replica: 7
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -555.530733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.530733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.380673 (E_RNA)
where:
Base-Base interactions energy: -397.403
where: short stacking energy: -152.798
Base-Backbone interact. energy: -0.000
local terms energy: -158.977660
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -29.222
flat angles C4'-P-C4' energy: -30.435
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -47.949
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: 5, replica: 4
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -561.270895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.270895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.327209 (E_RNA)
where:
Base-Base interactions energy: -405.758
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.025
local terms energy: -156.662866
where:
bonds (distance) C4'-P energy: -32.540
bonds (distance) P-C4' energy: -32.209
flat angles C4'-P-C4' energy: -25.738
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -45.871
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -553.734935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.734935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.868315 (E_RNA)
where:
Base-Base interactions energy: -406.996
where: short stacking energy: -154.284
Base-Backbone interact. energy: -0.003
local terms energy: -146.869416
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -42.848
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: 3
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -552.497388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.497388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.120149 (E_RNA)
where:
Base-Base interactions energy: -404.696
where: short stacking energy: -163.772
Base-Backbone interact. energy: -0.013
local terms energy: -148.410905
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -46.033
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: 8, replica: 1
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -534.087194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.087194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.861100 (E_RNA)
where:
Base-Base interactions energy: -386.605
where: short stacking energy: -153.613
Base-Backbone interact. energy: -0.111
local terms energy: -148.144792
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -28.159
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 0.774 (S_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: 333
Temperature: 1.300000
Total energy: -462.936914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.936914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.195425 (E_RNA)
where:
Base-Base interactions energy: -342.186
where: short stacking energy: -129.763
Base-Backbone interact. energy: 2.667
local terms energy: -123.676254
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -18.092
flat angles P-C4'-P energy: -19.319
tors. eta vs tors. theta energy: -36.237
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: 10, replica: 9
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -470.916219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.916219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.699528 (E_RNA)
where:
Base-Base interactions energy: -347.518
where: short stacking energy: -131.318
Base-Backbone interact. energy: 0.046
local terms energy: -124.227817
where:
bonds (distance) C4'-P energy: -18.198
bonds (distance) P-C4' energy: -28.570
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -37.347
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: 1, replica: 2
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -593.784489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.784489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.867327 (E_RNA)
where:
Base-Base interactions energy: -419.745
where: short stacking energy: -164.280
Base-Backbone interact. energy: -0.000
local terms energy: -174.122410
where:
bonds (distance) C4'-P energy: -31.519
bonds (distance) P-C4' energy: -31.519
flat angles C4'-P-C4' energy: -35.997
flat angles P-C4'-P energy: -26.618
tors. eta vs tors. theta energy: -48.470
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: 2, replica: 6
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -584.382110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.382110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.441905 (E_RNA)
where:
Base-Base interactions energy: -427.780
where: short stacking energy: -172.448
Base-Backbone interact. energy: -0.321
local terms energy: -156.341499
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -28.922
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -45.471
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: 8
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -580.253732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.253732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.410959 (E_RNA)
where:
Base-Base interactions energy: -424.246
where: short stacking energy: -170.304
Base-Backbone interact. energy: -0.000
local terms energy: -156.164835
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -49.317
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: 7
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -559.229651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.229651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.804443 (E_RNA)
where:
Base-Base interactions energy: -403.184
where: short stacking energy: -158.853
Base-Backbone interact. energy: -0.005
local terms energy: -156.615488
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -546.496093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.496093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.586625 (E_RNA)
where:
Base-Base interactions energy: -406.363
where: short stacking energy: -153.959
Base-Backbone interact. energy: -0.088
local terms energy: -140.200590
where:
bonds (distance) C4'-P energy: -23.608
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -29.408
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -37.257
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -552.588354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.588354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.773952 (E_RNA)
where:
Base-Base interactions energy: -411.512
where: short stacking energy: -158.996
Base-Backbone interact. energy: -0.300
local terms energy: -140.962364
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -22.312
flat angles C4'-P-C4' energy: -27.584
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -44.344
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: 3
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -530.595304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.595304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.030644 (E_RNA)
where:
Base-Base interactions energy: -399.517
where: short stacking energy: -148.224
Base-Backbone interact. energy: -0.001
local terms energy: -131.512093
where:
bonds (distance) C4'-P energy: -9.434
bonds (distance) P-C4' energy: -25.208
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -45.872
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: 1
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -525.649301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.649301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.118985 (E_RNA)
where:
Base-Base interactions energy: -384.816
where: short stacking energy: -146.999
Base-Backbone interact. energy: 0.686
local terms energy: -142.156871
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -43.629
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -481.268478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.268478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.328446 (E_RNA)
where:
Base-Base interactions energy: -351.398
where: short stacking energy: -142.199
Base-Backbone interact. energy: 0.920
local terms energy: -131.850418
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: -38.811
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -461.065466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.065466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.653224 (E_RNA)
where:
Base-Base interactions energy: -344.993
where: short stacking energy: -126.675
Base-Backbone interact. energy: -0.278
local terms energy: -116.381466
where:
bonds (distance) C4'-P energy: -19.189
bonds (distance) P-C4' energy: -21.526
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -30.975
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: 1, replica: 2
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -593.315700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.315700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.477669 (E_RNA)
where:
Base-Base interactions energy: -424.597
where: short stacking energy: -165.904
Base-Backbone interact. energy: -0.125
local terms energy: -168.755085
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -24.745
tors. eta vs tors. theta energy: -49.166
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: 8
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -583.150429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.150429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.640542 (E_RNA)
where:
Base-Base interactions energy: -420.360
where: short stacking energy: -170.805
Base-Backbone interact. energy: -0.577
local terms energy: -162.703812
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -48.347
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: 3, replica: 6
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -579.292906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.292906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.503170 (E_RNA)
where:
Base-Base interactions energy: -420.459
where: short stacking energy: -167.306
Base-Backbone interact. energy: -0.000
local terms energy: -159.044086
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -27.133
tors. eta vs tors. theta energy: -47.524
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: 10
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -545.050740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.050740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.293266 (E_RNA)
where:
Base-Base interactions energy: -398.337
where: short stacking energy: -154.047
Base-Backbone interact. energy: -0.341
local terms energy: -146.776238
where:
bonds (distance) C4'-P energy: -28.854
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -44.264
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -551.336276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.336276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.539300 (E_RNA)
where:
Base-Base interactions energy: -408.211
where: short stacking energy: -156.378
Base-Backbone interact. energy: 0.095
local terms energy: -146.121507
where:
bonds (distance) C4'-P energy: -27.937
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -23.470
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -550.515899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.515899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.614497 (E_RNA)
where:
Base-Base interactions energy: -407.657
where: short stacking energy: -161.552
Base-Backbone interact. energy: -0.048
local terms energy: -142.909474
where:
bonds (distance) C4'-P energy: -18.096
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -43.971
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: 4
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -540.764230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.764230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.135918 (E_RNA)
where:
Base-Base interactions energy: -391.107
where: short stacking energy: -147.393
Base-Backbone interact. energy: -0.001
local terms energy: -150.027748
where:
bonds (distance) C4'-P energy: -24.379
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -25.968
tors. eta vs tors. theta energy: -43.957
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: 1
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -536.580739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.580739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.710365 (E_RNA)
where:
Base-Base interactions energy: -393.190
where: short stacking energy: -149.236
Base-Backbone interact. energy: -0.004
local terms energy: -143.515930
where:
bonds (distance) C4'-P energy: -30.536
bonds (distance) P-C4' energy: -14.756
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -46.718
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -468.330515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.330515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.589758 (E_RNA)
where:
Base-Base interactions energy: -370.080
where: short stacking energy: -135.611
Base-Backbone interact. energy: 7.905
local terms energy: -106.414575
where:
bonds (distance) C4'-P energy: -20.731
bonds (distance) P-C4' energy: -16.471
flat angles C4'-P-C4' energy: -24.085
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -32.720
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: 10, replica: 9
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -467.007208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.007208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.504071 (E_RNA)
where:
Base-Base interactions energy: -357.622
where: short stacking energy: -131.379
Base-Backbone interact. energy: 0.273
local terms energy: -110.271530
where:
bonds (distance) C4'-P energy: -29.086
bonds (distance) P-C4' energy: -22.413
flat angles C4'-P-C4' energy: -20.180
flat angles P-C4'-P energy: -6.266
tors. eta vs tors. theta energy: -32.327
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -582.441052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.720395 (E_RNA)
where:
Base-Base interactions energy: -424.445
where: short stacking energy: -165.286
Base-Backbone interact. energy: -0.003
local terms energy: -158.272470
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -25.208
tors. eta vs tors. theta energy: -47.702
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: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -580.264571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.264571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.008124 (E_RNA)
where:
Base-Base interactions energy: -411.353
where: short stacking energy: -162.274
Base-Backbone interact. energy: -0.015
local terms energy: -169.640801
where:
bonds (distance) C4'-P energy: -32.292
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -50.166
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: 3, replica: 6
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -587.770549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.770549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.844935 (E_RNA)
where:
Base-Base interactions energy: -419.423
where: short stacking energy: -164.955
Base-Backbone interact. energy: -0.051
local terms energy: -168.370319
where:
bonds (distance) C4'-P energy: -29.112
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -25.839
tors. eta vs tors. theta energy: -47.607
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -534.458579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.458579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.018445 (E_RNA)
where:
Base-Base interactions energy: -396.064
where: short stacking energy: -149.840
Base-Backbone interact. energy: -0.323
local terms energy: -138.976406
where:
bonds (distance) C4'-P energy: -26.097
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -27.244
flat angles P-C4'-P energy: -19.459
tors. eta vs tors. theta energy: -41.118
Dist. restrs. and SS energy: 0.560 (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: 7
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -547.964091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.964091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.256721 (E_RNA)
where:
Base-Base interactions energy: -407.815
where: short stacking energy: -161.391
Base-Backbone interact. energy: -0.011
local terms energy: -140.611580
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -19.764
tors. eta vs tors. theta energy: -45.944
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -538.945145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.945145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.575658 (E_RNA)
where:
Base-Base interactions energy: -398.023
where: short stacking energy: -153.106
Base-Backbone interact. energy: -0.005
local terms energy: -141.548483
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -27.297
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -45.795
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: 7, replica: 1
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -538.753652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.753652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.832331 (E_RNA)
where:
Base-Base interactions energy: -406.832
where: short stacking energy: -157.419
Base-Backbone interact. energy: -0.070
local terms energy: -131.931110
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -26.143
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -40.947
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: 8, replica: 4
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -523.607762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.607762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.055048 (E_RNA)
where:
Base-Base interactions energy: -398.500
where: short stacking energy: -158.325
Base-Backbone interact. energy: 0.155
local terms energy: -126.761008
where:
bonds (distance) C4'-P energy: -15.853
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -44.524
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -456.404976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.142474 (E_RNA)
where:
Base-Base interactions energy: -340.612
where: short stacking energy: -117.885
Base-Backbone interact. energy: 0.019
local terms energy: -116.548715
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -25.407
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -32.196
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: 10, replica: 5
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -483.674945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.674945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.536214 (E_RNA)
where:
Base-Base interactions energy: -366.144
where: short stacking energy: -139.360
Base-Backbone interact. energy: 3.665
local terms energy: -122.056842
where:
bonds (distance) C4'-P energy: -18.293
bonds (distance) P-C4' energy: -23.903
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -32.576
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: 1, replica: 8
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -590.022407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.022407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.206913 (E_RNA)
where:
Base-Base interactions energy: -427.127
where: short stacking energy: -168.387
Base-Backbone interact. energy: -0.043
local terms energy: -163.037105
where:
bonds (distance) C4'-P energy: -26.505
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -49.108
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: 337
Temperature: 0.950000
Total energy: -577.105239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.105239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.397703 (E_RNA)
where:
Base-Base interactions energy: -410.891
where: short stacking energy: -158.416
Base-Backbone interact. energy: -0.185
local terms energy: -166.380550
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -33.857
flat angles P-C4'-P energy: -26.849
tors. eta vs tors. theta energy: -47.087
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -576.840057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.840057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.762819 (E_RNA)
where:
Base-Base interactions energy: -417.260
where: short stacking energy: -166.541
Base-Backbone interact. energy: -0.010
local terms energy: -160.493001
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -29.557
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -25.351
tors. eta vs tors. theta energy: -50.201
Dist. restrs. and SS energy: 0.923 (S_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: 337
Temperature: 1.050000
Total energy: -548.667831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.667831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.821819 (E_RNA)
where:
Base-Base interactions energy: -406.576
where: short stacking energy: -154.355
Base-Backbone interact. energy: -0.132
local terms energy: -142.363962
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -24.505
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -40.126
Dist. restrs. and SS energy: 0.154 (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: 7
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -565.213824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.213824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.370608 (E_RNA)
where:
Base-Base interactions energy: -417.394
where: short stacking energy: -166.362
Base-Backbone interact. energy: -0.037
local terms energy: -154.714149
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -48.203
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.775 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -563.360942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.503732 (E_RNA)
where:
Base-Base interactions energy: -398.008
where: short stacking energy: -155.191
Base-Backbone interact. energy: -0.087
local terms energy: -165.409199
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -48.547
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: 7, replica: 3
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -532.292905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.292905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.735154 (E_RNA)
where:
Base-Base interactions energy: -399.953
where: short stacking energy: -154.341
Base-Backbone interact. energy: -0.002
local terms energy: -133.560741
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -26.790
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -44.489
Dist. restrs. and SS energy: 0.442 (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: 4
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -548.816197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.816197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.118876 (E_RNA)
where:
Base-Base interactions energy: -407.657
where: short stacking energy: -154.419
Base-Backbone interact. energy: -0.669
local terms energy: -140.792743
where:
bonds (distance) C4'-P energy: -21.155
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -27.699
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -45.819
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: 9
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -471.673038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.673038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.939571 (E_RNA)
where:
Base-Base interactions energy: -343.683
where: short stacking energy: -126.079
Base-Backbone interact. energy: -0.648
local terms energy: -127.955408
where:
bonds (distance) C4'-P energy: -26.095
bonds (distance) P-C4' energy: -23.291
flat angles C4'-P-C4' energy: -27.068
flat angles P-C4'-P energy: -17.653
tors. eta vs tors. theta energy: -33.847
Dist. restrs. and SS energy: 0.267 (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: 5
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -481.929142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.929142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.224123 (E_RNA)
where:
Base-Base interactions energy: -353.214
where: short stacking energy: -134.546
Base-Backbone interact. energy: -1.168
local terms energy: -127.842186
where:
bonds (distance) C4'-P energy: -20.733
bonds (distance) P-C4' energy: -21.036
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -39.912
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: 1, replica: 6
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -583.976169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.976169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.207794 (E_RNA)
where:
Base-Base interactions energy: -419.277
where: short stacking energy: -167.428
Base-Backbone interact. energy: -0.058
local terms energy: -164.872882
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -25.999
tors. eta vs tors. theta energy: -50.631
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: 8
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -577.994545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.994545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.188153 (E_RNA)
where:
Base-Base interactions energy: -427.743
where: short stacking energy: -172.216
Base-Backbone interact. energy: -0.002
local terms energy: -150.916073
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -47.505
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -576.938678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.938678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.204180 (E_RNA)
where:
Base-Base interactions energy: -422.228
where: short stacking energy: -164.361
Base-Backbone interact. energy: -0.045
local terms energy: -154.931066
where:
bonds (distance) C4'-P energy: -19.560
bonds (distance) P-C4' energy: -31.828
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -46.897
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: 10
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -547.973402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.973402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.659816 (E_RNA)
where:
Base-Base interactions energy: -410.879
where: short stacking energy: -157.330
Base-Backbone interact. energy: -0.208
local terms energy: -139.133534
where:
bonds (distance) C4'-P energy: -18.945
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -26.525
flat angles P-C4'-P energy: -18.578
tors. eta vs tors. theta energy: -45.761
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -561.326445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.326445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.764640 (E_RNA)
where:
Base-Base interactions energy: -405.931
where: short stacking energy: -165.069
Base-Backbone interact. energy: -0.001
local terms energy: -155.832271
where:
bonds (distance) C4'-P energy: -23.778
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -48.660
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: 6, replica: 7
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -546.209172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.209172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.985434 (E_RNA)
where:
Base-Base interactions energy: -400.255
where: short stacking energy: -162.442
Base-Backbone interact. energy: -0.321
local terms energy: -147.210450
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -25.633
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -44.464
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -540.280520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.280520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.626342 (E_RNA)
where:
Base-Base interactions energy: -395.234
where: short stacking energy: -154.167
Base-Backbone interact. energy: -0.020
local terms energy: -145.371520
where:
bonds (distance) C4'-P energy: -19.171
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -19.870
tors. eta vs tors. theta energy: -49.288
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: 8, replica: 3
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -526.239098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.239098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.497320 (E_RNA)
where:
Base-Base interactions energy: -383.840
where: short stacking energy: -148.797
Base-Backbone interact. energy: -0.598
local terms energy: -142.059159
where:
bonds (distance) C4'-P energy: -18.961
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -31.595
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -42.936
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: 9, replica: 5
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -466.220134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.220134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.919761 (E_RNA)
where:
Base-Base interactions energy: -353.806
where: short stacking energy: -133.880
Base-Backbone interact. energy: 1.173
local terms energy: -114.287044
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -23.611
flat angles C4'-P-C4' energy: -25.293
flat angles P-C4'-P energy: -14.265
tors. eta vs tors. theta energy: -33.485
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: 9
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -434.287107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.287107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.425920 (E_RNA)
where:
Base-Base interactions energy: -326.465
where: short stacking energy: -122.878
Base-Backbone interact. energy: 0.613
local terms energy: -114.573953
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -22.657
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -12.483
tors. eta vs tors. theta energy: -32.247
Dist. restrs. and SS energy: 6.139 (S_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: 339
Temperature: 0.900000
Total energy: -585.838867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.838867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.017032 (E_RNA)
where:
Base-Base interactions energy: -426.941
where: short stacking energy: -167.200
Base-Backbone interact. energy: -0.015
local terms energy: -159.206546
where:
bonds (distance) C4'-P energy: -32.431
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -47.735
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -583.131245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.131245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.483767 (E_RNA)
where:
Base-Base interactions energy: -423.505
where: short stacking energy: -163.949
Base-Backbone interact. energy: -0.711
local terms energy: -159.267141
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -34.697
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -46.657
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: 8
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -577.389171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.389171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.502698 (E_RNA)
where:
Base-Base interactions energy: -417.684
where: short stacking energy: -163.582
Base-Backbone interact. energy: -0.197
local terms energy: -159.621305
where:
bonds (distance) C4'-P energy: -29.581
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -47.807
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: 10
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -547.787214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.787214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.918719 (E_RNA)
where:
Base-Base interactions energy: -404.748
where: short stacking energy: -160.712
Base-Backbone interact. energy: -0.698
local terms energy: -142.472572
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -24.737
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -46.522
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: 339
Temperature: 1.100000
Total energy: -555.461644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.461644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.881349 (E_RNA)
where:
Base-Base interactions energy: -400.072
where: short stacking energy: -157.219
Base-Backbone interact. energy: -0.164
local terms energy: -155.645255
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -24.066
tors. eta vs tors. theta energy: -46.738
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: 4
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -559.170329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.170329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.273204 (E_RNA)
where:
Base-Base interactions energy: -421.019
where: short stacking energy: -161.545
Base-Backbone interact. energy: 0.561
local terms energy: -139.053767
where:
bonds (distance) C4'-P energy: -20.658
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -45.620
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -539.944636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.944636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.019813 (E_RNA)
where:
Base-Base interactions energy: -397.694
where: short stacking energy: -154.408
Base-Backbone interact. energy: -0.146
local terms energy: -149.483236
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.304 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -531.340712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.340712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.894426 (E_RNA)
where:
Base-Base interactions energy: -392.778
where: short stacking energy: -156.194
Base-Backbone interact. energy: 0.628
local terms energy: -139.744150
where:
bonds (distance) C4'-P energy: -18.172
bonds (distance) P-C4' energy: -20.709
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -47.363
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: 9, replica: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -479.010343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.010343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.739033 (E_RNA)
where:
Base-Base interactions energy: -363.001
where: short stacking energy: -128.487
Base-Backbone interact. energy: -0.413
local terms energy: -116.324777
where:
bonds (distance) C4'-P energy: -17.896
bonds (distance) P-C4' energy: -20.470
flat angles C4'-P-C4' energy: -22.696
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -32.969
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: 10, replica: 9
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -478.535930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.535930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.075899 (E_RNA)
where:
Base-Base interactions energy: -355.592
where: short stacking energy: -142.336
Base-Backbone interact. energy: 1.035
local terms energy: -124.518509
where:
bonds (distance) C4'-P energy: -19.095
bonds (distance) P-C4' energy: -24.735
flat angles C4'-P-C4' energy: -24.739
flat angles P-C4'-P energy: -17.948
tors. eta vs tors. theta energy: -38.002
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: 2
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -587.521823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.521823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.685675 (E_RNA)
where:
Base-Base interactions energy: -429.856
where: short stacking energy: -166.860
Base-Backbone interact. energy: -0.001
local terms energy: -157.828844
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -22.042
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -26.293
tors. eta vs tors. theta energy: -50.132
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: 2, replica: 6
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -578.306935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.306935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.673028 (E_RNA)
where:
Base-Base interactions energy: -415.044
where: short stacking energy: -163.371
Base-Backbone interact. energy: -0.126
local terms energy: -163.502727
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -46.492
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: 3, replica: 10
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -550.662425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.662425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.957558 (E_RNA)
where:
Base-Base interactions energy: -404.546
where: short stacking energy: -150.916
Base-Backbone interact. energy: -0.485
local terms energy: -145.926499
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -40.771
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: 4, replica: 8
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -574.386021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.386021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.525388 (E_RNA)
where:
Base-Base interactions energy: -413.595
where: short stacking energy: -164.076
Base-Backbone interact. energy: -0.036
local terms energy: -160.895257
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -50.287
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -571.570420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.570420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.786283 (E_RNA)
where:
Base-Base interactions energy: -410.650
where: short stacking energy: -158.335
Base-Backbone interact. energy: -0.018
local terms energy: -161.118332
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -46.206
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: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -548.067347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.067347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.430048 (E_RNA)
where:
Base-Base interactions energy: -397.579
where: short stacking energy: -156.394
Base-Backbone interact. energy: 0.158
local terms energy: -151.008705
where:
bonds (distance) C4'-P energy: -25.811
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -19.240
tors. eta vs tors. theta energy: -46.063
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: 7, replica: 3
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -550.960169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.960169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.062196 (E_RNA)
where:
Base-Base interactions energy: -407.636
where: short stacking energy: -160.171
Base-Backbone interact. energy: -0.066
local terms energy: -143.360102
where:
bonds (distance) C4'-P energy: -23.692
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -46.977
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: 8, replica: 7
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -525.245645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.245645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.352934 (E_RNA)
where:
Base-Base interactions energy: -387.197
where: short stacking energy: -149.665
Base-Backbone interact. energy: -0.071
local terms energy: -138.679724
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -16.244
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -39.706
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -486.791371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.791371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.251316 (E_RNA)
where:
Base-Base interactions energy: -348.208
where: short stacking energy: -135.493
Base-Backbone interact. energy: -0.844
local terms energy: -139.199885
where:
bonds (distance) C4'-P energy: -19.895
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -21.234
tors. eta vs tors. theta energy: -41.402
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: 10, replica: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -446.416567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.416567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.268557 (E_RNA)
where:
Base-Base interactions energy: -328.364
where: short stacking energy: -123.501
Base-Backbone interact. energy: -0.372
local terms energy: -122.532608
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -28.700
Dist. restrs. and SS energy: 4.852 (S_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: 341
Temperature: 0.900000
Total energy: -584.443589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.443589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.630999 (E_RNA)
where:
Base-Base interactions energy: -426.209
where: short stacking energy: -162.197
Base-Backbone interact. energy: -0.123
local terms energy: -158.299205
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -29.255
flat angles C4'-P-C4' energy: -33.424
flat angles P-C4'-P energy: -26.756
tors. eta vs tors. theta energy: -46.733
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: 6
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -576.427162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.427162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.752526 (E_RNA)
where:
Base-Base interactions energy: -413.865
where: short stacking energy: -163.084
Base-Backbone interact. energy: -0.076
local terms energy: -162.811260
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -34.189
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -49.678
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: 3, replica: 10
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -553.220456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.220456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.544805 (E_RNA)
where:
Base-Base interactions energy: -422.991
where: short stacking energy: -170.599
Base-Backbone interact. energy: -0.011
local terms energy: -131.054614
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -18.260
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -17.861
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -563.366661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.366661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.597235 (E_RNA)
where:
Base-Base interactions energy: -412.971
where: short stacking energy: -158.203
Base-Backbone interact. energy: -0.631
local terms energy: -149.994974
where:
bonds (distance) C4'-P energy: -19.476
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -26.955
tors. eta vs tors. theta energy: -47.696
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: 4
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -565.728114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.728114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.787403 (E_RNA)
where:
Base-Base interactions energy: -418.658
where: short stacking energy: -167.492
Base-Backbone interact. energy: -0.001
local terms energy: -147.187937
where:
bonds (distance) C4'-P energy: -17.449
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -49.031
Dist. restrs. and SS energy: 0.059 (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: 341
Temperature: 1.150000
Total energy: -551.476828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.476828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.963831 (E_RNA)
where:
Base-Base interactions energy: -414.284
where: short stacking energy: -166.244
Base-Backbone interact. energy: -0.013
local terms energy: -137.666173
where:
bonds (distance) C4'-P energy: -22.235
bonds (distance) P-C4' energy: -21.463
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -46.439
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: 7, replica: 1
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -545.229418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.229418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.504775 (E_RNA)
where:
Base-Base interactions energy: -395.703
where: short stacking energy: -150.530
Base-Backbone interact. energy: -0.002
local terms energy: -149.800316
where:
bonds (distance) C4'-P energy: -21.570
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -41.621
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: 8, replica: 9
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -480.770683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.770683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.204367 (E_RNA)
where:
Base-Base interactions energy: -357.577
where: short stacking energy: -140.673
Base-Backbone interact. energy: -0.608
local terms energy: -123.018457
where:
bonds (distance) C4'-P energy: -13.781
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -25.773
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -34.615
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: 9, replica: 7
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -528.590816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.590816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.913934 (E_RNA)
where:
Base-Base interactions energy: -397.799
where: short stacking energy: -151.806
Base-Backbone interact. energy: -0.002
local terms energy: -131.505626
where:
bonds (distance) C4'-P energy: -15.268
bonds (distance) P-C4' energy: -20.722
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -45.330
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -468.110866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.110866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.851590 (E_RNA)
where:
Base-Base interactions energy: -342.253
where: short stacking energy: -116.945
Base-Backbone interact. energy: -1.002
local terms energy: -125.596885
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -25.915
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -29.379
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: 6
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -584.899584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.899584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.096868 (E_RNA)
where:
Base-Base interactions energy: -421.477
where: short stacking energy: -166.085
Base-Backbone interact. energy: -0.249
local terms energy: -163.371094
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -35.687
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -48.606
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: 2, replica: 2
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -580.903352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.903352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.125122 (E_RNA)
where:
Base-Base interactions energy: -421.032
where: short stacking energy: -165.742
Base-Backbone interact. energy: -0.239
local terms energy: -159.853896
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -28.478
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -48.262
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: 8
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -575.340030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.340030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.570780 (E_RNA)
where:
Base-Base interactions energy: -416.217
where: short stacking energy: -162.901
Base-Backbone interact. energy: -0.043
local terms energy: -159.700386
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -34.847
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -47.728
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -552.019085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.019085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.268073 (E_RNA)
where:
Base-Base interactions energy: -414.600
where: short stacking energy: -162.273
Base-Backbone interact. energy: -0.099
local terms energy: -138.776342
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -21.728
flat angles C4'-P-C4' energy: -23.043
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -43.702
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -555.474101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.474101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.856936 (E_RNA)
where:
Base-Base interactions energy: -400.868
where: short stacking energy: -155.904
Base-Backbone interact. energy: 0.982
local terms energy: -155.970369
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -43.057
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: 6, replica: 4
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -552.814920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.955279 (E_RNA)
where:
Base-Base interactions energy: -406.522
where: short stacking energy: -155.174
Base-Backbone interact. energy: -0.013
local terms energy: -146.676704
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -45.277
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -540.505641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.934057 (E_RNA)
where:
Base-Base interactions energy: -396.359
where: short stacking energy: -149.850
Base-Backbone interact. energy: 0.374
local terms energy: -144.948659
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -25.911
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -44.566
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: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -493.031016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.031016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.229098 (E_RNA)
where:
Base-Base interactions energy: -357.447
where: short stacking energy: -131.023
Base-Backbone interact. energy: 0.264
local terms energy: -136.045561
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -17.278
tors. eta vs tors. theta energy: -36.005
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: 9, replica: 7
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -539.639728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.639728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.757658 (E_RNA)
where:
Base-Base interactions energy: -393.618
where: short stacking energy: -151.178
Base-Backbone interact. energy: -1.145
local terms energy: -145.994727
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -42.965
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: 10, replica: 5
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -464.984675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.984675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.656379 (E_RNA)
where:
Base-Base interactions energy: -336.533
where: short stacking energy: -120.517
Base-Backbone interact. energy: 0.174
local terms energy: -130.296865
where:
bonds (distance) C4'-P energy: -21.081
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -34.760
Dist. restrs. and SS energy: 1.672 (S_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: 343
Temperature: 0.900000
Total energy: -589.117814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.117814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.421984 (E_RNA)
where:
Base-Base interactions energy: -434.113
where: short stacking energy: -171.368
Base-Backbone interact. energy: -0.001
local terms energy: -155.308313
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -26.803
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -47.164
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: 2, replica: 2
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -575.505309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.505309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.539512 (E_RNA)
where:
Base-Base interactions energy: -417.586
where: short stacking energy: -159.919
Base-Backbone interact. energy: 1.559
local terms energy: -159.511707
where:
bonds (distance) C4'-P energy: -26.614
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -48.804
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -566.808353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.808353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.114488 (E_RNA)
where:
Base-Base interactions energy: -409.539
where: short stacking energy: -161.988
Base-Backbone interact. energy: -0.005
local terms energy: -157.570682
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -45.239
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: 3
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -561.711260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.711260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.835042 (E_RNA)
where:
Base-Base interactions energy: -412.976
where: short stacking energy: -161.570
Base-Backbone interact. energy: -0.008
local terms energy: -150.516373
where:
bonds (distance) C4'-P energy: -23.857
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -47.512
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -534.618391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.490969 (E_RNA)
where:
Base-Base interactions energy: -391.120
where: short stacking energy: -146.337
Base-Backbone interact. energy: -0.220
local terms energy: -144.150502
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -19.565
tors. eta vs tors. theta energy: -43.942
Dist. restrs. and SS energy: 0.873 (S_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: -533.064397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.064397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.898378 (E_RNA)
where:
Base-Base interactions energy: -391.763
where: short stacking energy: -152.280
Base-Backbone interact. energy: -0.131
local terms energy: -142.274510
where:
bonds (distance) C4'-P energy: -23.545
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -46.353
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -544.772617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.772617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.789436 (E_RNA)
where:
Base-Base interactions energy: -393.001
where: short stacking energy: -154.212
Base-Backbone interact. energy: 0.178
local terms energy: -152.341243
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -44.875
Dist. restrs. and SS energy: 0.017 (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: 7
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -539.539381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.539381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.117952 (E_RNA)
where:
Base-Base interactions energy: -393.801
where: short stacking energy: -153.621
Base-Backbone interact. energy: -0.020
local terms energy: -149.554776
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.258 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -475.541787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.541787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.209385 (E_RNA)
where:
Base-Base interactions energy: -358.060
where: short stacking energy: -138.820
Base-Backbone interact. energy: 2.563
local terms energy: -121.649330
where:
bonds (distance) C4'-P energy: -17.425
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -18.073
tors. eta vs tors. theta energy: -33.658
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -461.768517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.768517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.921771 (E_RNA)
where:
Base-Base interactions energy: -356.591
where: short stacking energy: -135.012
Base-Backbone interact. energy: 0.574
local terms energy: -109.904932
where:
bonds (distance) C4'-P energy: -22.315
bonds (distance) P-C4' energy: -17.506
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -14.056
tors. eta vs tors. theta energy: -33.868
Dist. restrs. and SS energy: 4.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -579.082020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.082020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.418203 (E_RNA)
where:
Base-Base interactions energy: -413.435
where: short stacking energy: -162.409
Base-Backbone interact. energy: -0.003
local terms energy: -165.980949
where:
bonds (distance) C4'-P energy: -30.659
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -26.643
tors. eta vs tors. theta energy: -45.610
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: 2, replica: 2
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -582.608487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.608487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.757667 (E_RNA)
where:
Base-Base interactions energy: -421.959
where: short stacking energy: -168.049
Base-Backbone interact. energy: -0.000
local terms energy: -160.798532
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -30.631
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -47.978
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: 344
Temperature: 1.000000
Total energy: -571.437328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.437328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.700225 (E_RNA)
where:
Base-Base interactions energy: -421.222
where: short stacking energy: -167.389
Base-Backbone interact. energy: -0.021
local terms energy: -151.287893
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -26.546
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -46.359
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -545.107256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.107256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.349147 (E_RNA)
where:
Base-Base interactions energy: -394.859
where: short stacking energy: -150.603
Base-Backbone interact. energy: -0.687
local terms energy: -149.803496
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -32.968
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -41.335
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: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -542.934484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.934484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.487670 (E_RNA)
where:
Base-Base interactions energy: -399.674
where: short stacking energy: -159.735
Base-Backbone interact. energy: -0.246
local terms energy: -143.568314
where:
bonds (distance) C4'-P energy: -25.719
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -44.487
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: 6, replica: 10
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -540.689048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.689048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.119325 (E_RNA)
where:
Base-Base interactions energy: -400.292
where: short stacking energy: -150.020
Base-Backbone interact. energy: -0.029
local terms energy: -140.798301
where:
bonds (distance) C4'-P energy: -23.837
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -41.304
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: 4
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -545.002985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.002985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.222177 (E_RNA)
where:
Base-Base interactions energy: -396.587
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.002
local terms energy: -148.633927
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -43.678
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: 8, replica: 7
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -540.055575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.644756 (E_RNA)
where:
Base-Base interactions energy: -400.370
where: short stacking energy: -153.230
Base-Backbone interact. energy: -0.000
local terms energy: -140.397159
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -21.099
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -17.333
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.589 (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: 9
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -477.477232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.477232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.689428 (E_RNA)
where:
Base-Base interactions energy: -360.521
where: short stacking energy: -132.160
Base-Backbone interact. energy: 6.327
local terms energy: -124.875694
where:
bonds (distance) C4'-P energy: -17.638
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -37.914
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -459.711321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.589903 (E_RNA)
where:
Base-Base interactions energy: -342.984
where: short stacking energy: -136.125
Base-Backbone interact. energy: 0.397
local terms energy: -122.003122
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -18.234
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -16.867
tors. eta vs tors. theta energy: -28.073
Dist. restrs. and SS energy: 4.879 (S_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: 345
Temperature: 0.900000
Total energy: -578.146031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.146031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.256748 (E_RNA)
where:
Base-Base interactions energy: -418.546
where: short stacking energy: -161.204
Base-Backbone interact. energy: -0.042
local terms energy: -159.667993
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -26.201
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -49.795
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: 2, replica: 2
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -576.844846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.844846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.859616 (E_RNA)
where:
Base-Base interactions energy: -425.728
where: short stacking energy: -166.426
Base-Backbone interact. energy: -0.159
local terms energy: -150.972728
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 0.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -574.508358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.508358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.815552 (E_RNA)
where:
Base-Base interactions energy: -415.847
where: short stacking energy: -166.171
Base-Backbone interact. energy: -0.016
local terms energy: -159.052137
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.307 (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: 1
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -569.409208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.409208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.687049 (E_RNA)
where:
Base-Base interactions energy: -411.696
where: short stacking energy: -164.306
Base-Backbone interact. energy: -0.012
local terms energy: -157.978535
where:
bonds (distance) C4'-P energy: -21.935
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -49.713
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: 345
Temperature: 1.100000
Total energy: -534.488087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.488087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.865175 (E_RNA)
where:
Base-Base interactions energy: -390.016
where: short stacking energy: -146.560
Base-Backbone interact. energy: -0.006
local terms energy: -145.155520
where:
bonds (distance) C4'-P energy: -20.494
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -44.947
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -549.364572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.364572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.591966 (E_RNA)
where:
Base-Base interactions energy: -402.606
where: short stacking energy: -153.923
Base-Backbone interact. energy: -0.006
local terms energy: -148.164466
where:
bonds (distance) C4'-P energy: -21.166
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -22.522
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -529.315600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.315600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.811617 (E_RNA)
where:
Base-Base interactions energy: -391.065
where: short stacking energy: -151.186
Base-Backbone interact. energy: -0.047
local terms energy: -138.699558
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -44.150
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: 7
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -534.571446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.571446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.052389 (E_RNA)
where:
Base-Base interactions energy: -386.493
where: short stacking energy: -151.687
Base-Backbone interact. energy: -0.241
local terms energy: -148.317921
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -26.571
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -46.322
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: 345
Temperature: 1.300000
Total energy: -473.077403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.077403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.011458 (E_RNA)
where:
Base-Base interactions energy: -348.202
where: short stacking energy: -137.950
Base-Backbone interact. energy: 0.361
local terms energy: -126.802809
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -20.299
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -17.762
tors. eta vs tors. theta energy: -36.036
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -444.107108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.107108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.841657 (E_RNA)
where:
Base-Base interactions energy: -332.370
where: short stacking energy: -127.039
Base-Backbone interact. energy: 1.627
local terms energy: -116.098198
where:
bonds (distance) C4'-P energy: -20.002
bonds (distance) P-C4' energy: -23.833
flat angles C4'-P-C4' energy: -23.001
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -37.333
Dist. restrs. and SS energy: 2.735 (S_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: 346
Temperature: 0.900000
Total energy: -589.477280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.477280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.886097 (E_RNA)
where:
Base-Base interactions energy: -421.385
where: short stacking energy: -169.389
Base-Backbone interact. energy: -0.001
local terms energy: -168.500438
where:
bonds (distance) C4'-P energy: -28.931
bonds (distance) P-C4' energy: -32.899
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -48.207
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: 2
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -578.687471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.687471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.701664 (E_RNA)
where:
Base-Base interactions energy: -419.429
where: short stacking energy: -166.654
Base-Backbone interact. energy: -0.286
local terms energy: -159.395273
where:
bonds (distance) C4'-P energy: -25.254
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -571.894596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.894596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.220950 (E_RNA)
where:
Base-Base interactions energy: -414.292
where: short stacking energy: -164.366
Base-Backbone interact. energy: 0.382
local terms energy: -158.310927
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -45.709
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: 3
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -569.466764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.466764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.685299 (E_RNA)
where:
Base-Base interactions energy: -415.897
where: short stacking energy: -162.160
Base-Backbone interact. energy: -0.002
local terms energy: -154.167214
where:
bonds (distance) C4'-P energy: -20.621
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -26.631
tors. eta vs tors. theta energy: -49.764
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -546.820169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.820169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.753784 (E_RNA)
where:
Base-Base interactions energy: -391.671
where: short stacking energy: -153.692
Base-Backbone interact. energy: -0.543
local terms energy: -155.539639
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.934 (S_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: 346
Temperature: 1.150000
Total energy: -544.446827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.446827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.157907 (E_RNA)
where:
Base-Base interactions energy: -401.253
where: short stacking energy: -153.556
Base-Backbone interact. energy: -0.039
local terms energy: -144.817668
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -20.985
flat angles C4'-P-C4' energy: -32.229
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -44.702
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -547.587284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.587284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.011811 (E_RNA)
where:
Base-Base interactions energy: -403.769
where: short stacking energy: -156.267
Base-Backbone interact. energy: -0.015
local terms energy: -145.084550
where:
bonds (distance) C4'-P energy: -21.195
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -525.531930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.531930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.796030 (E_RNA)
where:
Base-Base interactions energy: -379.915
where: short stacking energy: -145.281
Base-Backbone interact. energy: 0.255
local terms energy: -146.136137
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -17.363
tors. eta vs tors. theta energy: -45.465
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: 9
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -501.168356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.168356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.763266 (E_RNA)
where:
Base-Base interactions energy: -382.812
where: short stacking energy: -149.358
Base-Backbone interact. energy: 2.092
local terms energy: -121.356380
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -38.781
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -458.610091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.610091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.874439 (E_RNA)
where:
Base-Base interactions energy: -352.692
where: short stacking energy: -134.934
Base-Backbone interact. energy: -0.410
local terms energy: -107.772206
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -7.077
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -27.886
Dist. restrs. and SS energy: 2.264 (S_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: 347
Temperature: 0.900000
Total energy: -581.545156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.545156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.899550 (E_RNA)
where:
Base-Base interactions energy: -415.908
where: short stacking energy: -163.764
Base-Backbone interact. energy: -0.048
local terms energy: -165.943548
where:
bonds (distance) C4'-P energy: -28.348
bonds (distance) P-C4' energy: -32.429
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -46.450
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: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -581.630260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.630260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.718399 (E_RNA)
where:
Base-Base interactions energy: -420.565
where: short stacking energy: -161.835
Base-Backbone interact. energy: -0.003
local terms energy: -161.150343
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -28.709
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -47.228
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: 3, replica: 2
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -576.698676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.698676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.853252 (E_RNA)
where:
Base-Base interactions energy: -416.936
where: short stacking energy: -165.487
Base-Backbone interact. energy: -0.001
local terms energy: -159.916288
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -35.109
flat angles P-C4'-P energy: -25.876
tors. eta vs tors. theta energy: -47.994
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: 8
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -570.365969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.365969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.509746 (E_RNA)
where:
Base-Base interactions energy: -406.041
where: short stacking energy: -158.783
Base-Backbone interact. energy: -0.001
local terms energy: -164.467738
where:
bonds (distance) C4'-P energy: -31.579
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -25.457
tors. eta vs tors. theta energy: -45.872
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -556.534464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.534464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.692962 (E_RNA)
where:
Base-Base interactions energy: -412.289
where: short stacking energy: -165.199
Base-Backbone interact. energy: -0.051
local terms energy: -144.352659
where:
bonds (distance) C4'-P energy: -18.037
bonds (distance) P-C4' energy: -24.652
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -46.838
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: 347
Temperature: 1.150000
Total energy: -541.060134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.060134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.609358 (E_RNA)
where:
Base-Base interactions energy: -405.197
where: short stacking energy: -159.643
Base-Backbone interact. energy: -0.064
local terms energy: -138.086812
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -21.430
flat angles C4'-P-C4' energy: -24.886
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -47.737
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -547.833362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.833362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.022802 (E_RNA)
where:
Base-Base interactions energy: -397.081
where: short stacking energy: -150.153
Base-Backbone interact. energy: -0.024
local terms energy: -150.917838
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -523.495066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.495066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.876481 (E_RNA)
where:
Base-Base interactions energy: -387.531
where: short stacking energy: -149.544
Base-Backbone interact. energy: 0.104
local terms energy: -137.093395
where:
bonds (distance) C4'-P energy: -20.090
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -23.611
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -41.105
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -488.883663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.883663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.532091 (E_RNA)
where:
Base-Base interactions energy: -368.213
where: short stacking energy: -142.103
Base-Backbone interact. energy: -0.005
local terms energy: -121.745074
where:
bonds (distance) C4'-P energy: -14.672
bonds (distance) P-C4' energy: -22.841
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -39.004
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -469.407068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.407068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.760179 (E_RNA)
where:
Base-Base interactions energy: -345.718
where: short stacking energy: -125.879
Base-Backbone interact. energy: 0.428
local terms energy: -125.470201
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -17.486
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -32.207
Dist. restrs. and SS energy: 1.353 (S_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: 348
Temperature: 0.900000
Total energy: -588.424767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.424767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.641688 (E_RNA)
where:
Base-Base interactions energy: -422.202
where: short stacking energy: -167.868
Base-Backbone interact. energy: -0.163
local terms energy: -166.276012
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -24.305
flat angles C4'-P-C4' energy: -36.140
flat angles P-C4'-P energy: -26.512
tors. eta vs tors. theta energy: -51.858
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: 6
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -578.765148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.765148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.937008 (E_RNA)
where:
Base-Base interactions energy: -418.725
where: short stacking energy: -164.609
Base-Backbone interact. energy: -0.008
local terms energy: -160.204063
where:
bonds (distance) C4'-P energy: -29.167
bonds (distance) P-C4' energy: -27.426
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -49.335
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: 8
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -573.261332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.261332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.498166 (E_RNA)
where:
Base-Base interactions energy: -418.627
where: short stacking energy: -166.957
Base-Backbone interact. energy: -0.002
local terms energy: -154.869045
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -46.297
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: 348
Temperature: 1.050000
Total energy: -559.180331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.180331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.257915 (E_RNA)
where:
Base-Base interactions energy: -404.070
where: short stacking energy: -156.030
Base-Backbone interact. energy: -0.009
local terms energy: -155.178874
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -28.739
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -46.617
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -561.299482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.299482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.704403 (E_RNA)
where:
Base-Base interactions energy: -406.761
where: short stacking energy: -161.371
Base-Backbone interact. energy: -0.043
local terms energy: -154.900125
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -48.076
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: 7
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -540.072215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.072215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.394241 (E_RNA)
where:
Base-Base interactions energy: -399.310
where: short stacking energy: -158.461
Base-Backbone interact. energy: -0.018
local terms energy: -141.065976
where:
bonds (distance) C4'-P energy: -22.411
bonds (distance) P-C4' energy: -25.937
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -44.627
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: 348
Temperature: 1.200000
Total energy: -545.839695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.839695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.899307 (E_RNA)
where:
Base-Base interactions energy: -406.235
where: short stacking energy: -154.437
Base-Backbone interact. energy: -0.005
local terms energy: -141.946907
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.287 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -517.615018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.615018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.976522 (E_RNA)
where:
Base-Base interactions energy: -380.414
where: short stacking energy: -143.886
Base-Backbone interact. energy: 0.525
local terms energy: -138.637828
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -43.724
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -485.475138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.475138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.335869 (E_RNA)
where:
Base-Base interactions energy: -361.401
where: short stacking energy: -128.959
Base-Backbone interact. energy: -0.437
local terms energy: -124.497948
where:
bonds (distance) C4'-P energy: -15.530
bonds (distance) P-C4' energy: -22.512
flat angles C4'-P-C4' energy: -32.829
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -32.528
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: 10, replica: 9
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -453.492518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.492518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.428935 (E_RNA)
where:
Base-Base interactions energy: -320.766
where: short stacking energy: -123.687
Base-Backbone interact. energy: -0.967
local terms energy: -132.779354
where:
bonds (distance) C4'-P energy: -25.438
bonds (distance) P-C4' energy: -30.261
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -36.530
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -584.958781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.147395 (E_RNA)
where:
Base-Base interactions energy: -417.943
where: short stacking energy: -163.304
Base-Backbone interact. energy: -0.009
local terms energy: -167.195940
where:
bonds (distance) C4'-P energy: -32.826
bonds (distance) P-C4' energy: -30.892
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -49.590
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: 8
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -583.584556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.584556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.878314 (E_RNA)
where:
Base-Base interactions energy: -414.891
where: short stacking energy: -166.451
Base-Backbone interact. energy: -0.238
local terms energy: -168.749370
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -36.674
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -50.592
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: 6
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -573.090336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.090336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.490309 (E_RNA)
where:
Base-Base interactions energy: -412.834
where: short stacking energy: -165.396
Base-Backbone interact. energy: -0.002
local terms energy: -160.654034
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -50.361
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: 4, replica: 3
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -560.020637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.020637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.252129 (E_RNA)
where:
Base-Base interactions energy: -404.480
where: short stacking energy: -153.917
Base-Backbone interact. energy: -0.023
local terms energy: -156.117715
where:
bonds (distance) C4'-P energy: -30.050
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -42.619
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -553.422478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.422478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.513456 (E_RNA)
where:
Base-Base interactions energy: -412.150
where: short stacking energy: -159.658
Base-Backbone interact. energy: -0.003
local terms energy: -141.360609
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -26.928
flat angles C4'-P-C4' energy: -22.711
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: -47.867
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -553.452262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.452262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.672299 (E_RNA)
where:
Base-Base interactions energy: -409.765
where: short stacking energy: -160.641
Base-Backbone interact. energy: -0.017
local terms energy: -144.296972
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -26.240
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -20.050
tors. eta vs tors. theta energy: -46.469
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -528.075767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.075767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.379863 (E_RNA)
where:
Base-Base interactions energy: -399.333
where: short stacking energy: -150.259
Base-Backbone interact. energy: -0.005
local terms energy: -129.076472
where:
bonds (distance) C4'-P energy: -14.577
bonds (distance) P-C4' energy: -21.632
flat angles C4'-P-C4' energy: -25.759
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -44.564
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -464.719257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.719257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.613750 (E_RNA)
where:
Base-Base interactions energy: -343.028
where: short stacking energy: -125.624
Base-Backbone interact. energy: -0.232
local terms energy: -122.354625
where:
bonds (distance) C4'-P energy: -21.836
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -30.692
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -26.748
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: 9, replica: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -519.500361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.500361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.016341 (E_RNA)
where:
Base-Base interactions energy: -385.572
where: short stacking energy: -150.462
Base-Backbone interact. energy: -0.006
local terms energy: -134.719393
where:
bonds (distance) C4'-P energy: -18.972
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -23.742
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -41.200
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -456.834374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.834374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.324358 (E_RNA)
where:
Base-Base interactions energy: -352.591
where: short stacking energy: -129.218
Base-Backbone interact. energy: -1.284
local terms energy: -106.314506
where:
bonds (distance) C4'-P energy: -9.009
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -30.923
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -584.412800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.617523 (E_RNA)
where:
Base-Base interactions energy: -425.355
where: short stacking energy: -166.812
Base-Backbone interact. energy: -0.244
local terms energy: -159.018531
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -27.412
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -48.965
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: 1
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -575.244878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.244878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.519016 (E_RNA)
where:
Base-Base interactions energy: -417.964
where: short stacking energy: -162.444
Base-Backbone interact. energy: -0.001
local terms energy: -157.554740
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -46.578
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: 350
Temperature: 1.000000
Total energy: -576.457838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.457838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.062766 (E_RNA)
where:
Base-Base interactions energy: -416.236
where: short stacking energy: -163.242
Base-Backbone interact. energy: 0.628
local terms energy: -161.454399
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -24.864
tors. eta vs tors. theta energy: -47.252
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: 4, replica: 3
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -556.861337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.861337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.079534 (E_RNA)
where:
Base-Base interactions energy: -402.261
where: short stacking energy: -164.910
Base-Backbone interact. energy: -0.249
local terms energy: -154.568790
where:
bonds (distance) C4'-P energy: -26.617
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -48.684
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: 4
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -576.809384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.809384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.215668 (E_RNA)
where:
Base-Base interactions energy: -410.544
where: short stacking energy: -164.956
Base-Backbone interact. energy: -0.010
local terms energy: -167.391031
where:
bonds (distance) C4'-P energy: -32.388
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -49.440
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -563.252000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.252000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.731100 (E_RNA)
where:
Base-Base interactions energy: -416.440
where: short stacking energy: -165.713
Base-Backbone interact. energy: -0.001
local terms energy: -147.772872
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -46.977
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -528.472582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.472582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.073487 (E_RNA)
where:
Base-Base interactions energy: -394.678
where: short stacking energy: -148.214
Base-Backbone interact. energy: -0.124
local terms energy: -134.271561
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -27.073
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -40.007
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: 5
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -469.614487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.614487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.824210 (E_RNA)
where:
Base-Base interactions energy: -348.102
where: short stacking energy: -133.989
Base-Backbone interact. energy: 0.430
local terms energy: -123.151471
where:
bonds (distance) C4'-P energy: -19.088
bonds (distance) P-C4' energy: -22.333
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: -34.482
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: 9, replica: 10
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -513.510681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.510681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.837907 (E_RNA)
where:
Base-Base interactions energy: -382.879
where: short stacking energy: -148.286
Base-Backbone interact. energy: 0.647
local terms energy: -131.877503
where:
bonds (distance) C4'-P energy: -17.168
bonds (distance) P-C4' energy: -25.803
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -41.424
Dist. restrs. and SS energy: 0.327 (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: 9
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -458.022105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.022105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.572694 (E_RNA)
where:
Base-Base interactions energy: -337.306
where: short stacking energy: -121.286
Base-Backbone interact. energy: 2.157
local terms energy: -125.563578
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -25.930
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -30.407
Dist. restrs. and SS energy: 2.551 (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: 351
Temperature: 0.900000
Total energy: -586.058541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.058541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.330430 (E_RNA)
where:
Base-Base interactions energy: -427.915
where: short stacking energy: -172.031
Base-Backbone interact. energy: -0.006
local terms energy: -158.457808
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -26.438
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -51.904
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -582.296901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.296901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.302726 (E_RNA)
where:
Base-Base interactions energy: -420.080
where: short stacking energy: -165.797
Base-Backbone interact. energy: -0.001
local terms energy: -162.221761
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -26.431
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -567.422215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.422215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.723879 (E_RNA)
where:
Base-Base interactions energy: -415.432
where: short stacking energy: -164.226
Base-Backbone interact. energy: -0.001
local terms energy: -153.641117
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -20.239
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -559.766015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.766015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.016345 (E_RNA)
where:
Base-Base interactions energy: -413.242
where: short stacking energy: -165.731
Base-Backbone interact. energy: -0.131
local terms energy: -146.642982
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -42.709
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: 5, replica: 4
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -556.593326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.593326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.021476 (E_RNA)
where:
Base-Base interactions energy: -399.431
where: short stacking energy: -155.489
Base-Backbone interact. energy: -0.192
local terms energy: -157.398249
where:
bonds (distance) C4'-P energy: -31.931
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -27.013
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -47.078
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: 6, replica: 7
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -561.873444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.873444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.013201 (E_RNA)
where:
Base-Base interactions energy: -408.617
where: short stacking energy: -161.507
Base-Backbone interact. energy: -0.240
local terms energy: -153.911000
where:
bonds (distance) C4'-P energy: -22.289
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -47.140
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -547.574101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.574101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.993992 (E_RNA)
where:
Base-Base interactions energy: -408.982
where: short stacking energy: -154.015
Base-Backbone interact. energy: -0.027
local terms energy: -138.984497
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -41.078
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: 10
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -517.212730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.212730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.592311 (E_RNA)
where:
Base-Base interactions energy: -384.636
where: short stacking energy: -144.824
Base-Backbone interact. energy: -0.014
local terms energy: -132.942719
where:
bonds (distance) C4'-P energy: -15.075
bonds (distance) P-C4' energy: -19.648
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -45.547
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: 9, replica: 5
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -467.890852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.890852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.636294 (E_RNA)
where:
Base-Base interactions energy: -345.746
where: short stacking energy: -125.947
Base-Backbone interact. energy: 9.450
local terms energy: -132.340375
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -25.961
flat angles P-C4'-P energy: -19.445
tors. eta vs tors. theta energy: -33.213
Dist. restrs. and SS energy: 0.745 (S_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: 351
Temperature: 1.350000
Total energy: -433.185031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.185031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.073019 (E_RNA)
where:
Base-Base interactions energy: -323.219
where: short stacking energy: -120.297
Base-Backbone interact. energy: 3.918
local terms energy: -114.772036
where:
bonds (distance) C4'-P energy: -21.184
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -25.242
flat angles P-C4'-P energy: -10.809
tors. eta vs tors. theta energy: -31.738
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: 1, replica: 8
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -592.088251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.088251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.308733 (E_RNA)
where:
Base-Base interactions energy: -425.910
where: short stacking energy: -168.560
Base-Backbone interact. energy: -0.001
local terms energy: -167.879651
where:
bonds (distance) C4'-P energy: -28.136
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -26.756
tors. eta vs tors. theta energy: -51.842
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -582.143099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.143099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.194754 (E_RNA)
where:
Base-Base interactions energy: -426.002
where: short stacking energy: -161.929
Base-Backbone interact. energy: -0.002
local terms energy: -156.190604
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -24.425
tors. eta vs tors. theta energy: -47.229
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: 3
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -578.585033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.585033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.683709 (E_RNA)
where:
Base-Base interactions energy: -416.554
where: short stacking energy: -163.460
Base-Backbone interact. energy: -0.002
local terms energy: -162.127834
where:
bonds (distance) C4'-P energy: -29.440
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -35.647
flat angles P-C4'-P energy: -22.619
tors. eta vs tors. theta energy: -48.585
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: 4, replica: 1
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -555.606212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.606212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.797570 (E_RNA)
where:
Base-Base interactions energy: -406.958
where: short stacking energy: -157.692
Base-Backbone interact. energy: -0.282
local terms energy: -148.557875
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -47.384
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: 4
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -571.419426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.419426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.856006 (E_RNA)
where:
Base-Base interactions energy: -414.680
where: short stacking energy: -166.577
Base-Backbone interact. energy: -0.241
local terms energy: -156.934370
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -543.474613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.474613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.540341 (E_RNA)
where:
Base-Base interactions energy: -410.571
where: short stacking energy: -160.770
Base-Backbone interact. energy: -0.118
local terms energy: -134.696630
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -22.155
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -18.047
tors. eta vs tors. theta energy: -45.018
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -521.433925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.433925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.667961 (E_RNA)
where:
Base-Base interactions energy: -386.914
where: short stacking energy: -147.732
Base-Backbone interact. energy: -0.074
local terms energy: -134.680100
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -18.707
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -45.085
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: 2
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -535.743471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.743471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.387637 (E_RNA)
where:
Base-Base interactions energy: -392.585
where: short stacking energy: -151.131
Base-Backbone interact. energy: -0.002
local terms energy: -143.800780
where:
bonds (distance) C4'-P energy: -21.060
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -43.624
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: 9, replica: 5
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -490.956071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.956071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.587188 (E_RNA)
where:
Base-Base interactions energy: -364.969
where: short stacking energy: -139.402
Base-Backbone interact. energy: 2.100
local terms energy: -129.718172
where:
bonds (distance) C4'-P energy: -26.434
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -36.776
Dist. restrs. and SS energy: 1.631 (S_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: 352
Temperature: 1.350000
Total energy: -435.838412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.838412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.332465 (E_RNA)
where:
Base-Base interactions energy: -326.610
where: short stacking energy: -114.206
Base-Backbone interact. energy: 1.027
local terms energy: -113.652897
where:
bonds (distance) C4'-P energy: -16.153
bonds (distance) P-C4' energy: -25.098
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -12.958
tors. eta vs tors. theta energy: -33.378
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -592.404167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.404167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.507603 (E_RNA)
where:
Base-Base interactions energy: -432.835
where: short stacking energy: -173.718
Base-Backbone interact. energy: -0.001
local terms energy: -162.251960
where:
bonds (distance) C4'-P energy: -25.352
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -30.478
flat angles P-C4'-P energy: -25.362
tors. eta vs tors. theta energy: -50.971
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -593.442226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.442226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.713389 (E_RNA)
where:
Base-Base interactions energy: -429.963
where: short stacking energy: -167.136
Base-Backbone interact. energy: -0.712
local terms energy: -163.037743
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -33.788
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -26.099
tors. eta vs tors. theta energy: -48.878
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: 3, replica: 6
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -577.306394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.306394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.677825 (E_RNA)
where:
Base-Base interactions energy: -419.601
where: short stacking energy: -169.104
Base-Backbone interact. energy: -0.001
local terms energy: -158.076099
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -47.437
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: 1
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -562.991302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.991302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.421720 (E_RNA)
where:
Base-Base interactions energy: -417.261
where: short stacking energy: -167.393
Base-Backbone interact. energy: -0.007
local terms energy: -149.202316
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -558.837205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.837205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.045467 (E_RNA)
where:
Base-Base interactions energy: -407.205
where: short stacking energy: -161.680
Base-Backbone interact. energy: -0.009
local terms energy: -151.831652
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -22.311
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -45.481
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: 6, replica: 7
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -546.237650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.237650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.583174 (E_RNA)
where:
Base-Base interactions energy: -399.583
where: short stacking energy: -157.746
Base-Backbone interact. energy: -0.047
local terms energy: -147.615917
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -536.745730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.745730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.917081 (E_RNA)
where:
Base-Base interactions energy: -393.678
where: short stacking energy: -155.401
Base-Backbone interact. energy: -0.091
local terms energy: -143.147961
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -18.020
tors. eta vs tors. theta energy: -46.234
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: 8, replica: 5
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -479.920640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.920640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.568689 (E_RNA)
where:
Base-Base interactions energy: -362.844
where: short stacking energy: -132.084
Base-Backbone interact. energy: -1.535
local terms energy: -116.189559
where:
bonds (distance) C4'-P energy: -11.103
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -32.290
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: 9, replica: 2
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -537.528699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.528699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.847217 (E_RNA)
where:
Base-Base interactions energy: -394.850
where: short stacking energy: -155.557
Base-Backbone interact. energy: -0.212
local terms energy: -142.785884
where:
bonds (distance) C4'-P energy: -17.552
bonds (distance) P-C4' energy: -27.309
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -46.743
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: 10, replica: 9
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -428.572524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.572524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.056689 (E_RNA)
where:
Base-Base interactions energy: -319.868
where: short stacking energy: -111.917
Base-Backbone interact. energy: 2.422
local terms energy: -112.610450
where:
bonds (distance) C4'-P energy: -14.779
bonds (distance) P-C4' energy: -18.054
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -32.151
Dist. restrs. and SS energy: 1.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -586.504348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.504348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.783924 (E_RNA)
where:
Base-Base interactions energy: -420.330
where: short stacking energy: -168.219
Base-Backbone interact. energy: -0.418
local terms energy: -166.035870
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -31.457
flat angles C4'-P-C4' energy: -34.495
flat angles P-C4'-P energy: -20.283
tors. eta vs tors. theta energy: -47.831
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: 2, replica: 3
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -575.958759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.958759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.102970 (E_RNA)
where:
Base-Base interactions energy: -413.516
where: short stacking energy: -156.619
Base-Backbone interact. energy: -0.435
local terms energy: -162.151570
where:
bonds (distance) C4'-P energy: -26.408
bonds (distance) P-C4' energy: -30.530
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -48.384
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: 1
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -576.189365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.189365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.246974 (E_RNA)
where:
Base-Base interactions energy: -414.796
where: short stacking energy: -161.931
Base-Backbone interact. energy: -0.095
local terms energy: -161.498929
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -49.194
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -564.442460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.442460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.701939 (E_RNA)
where:
Base-Base interactions energy: -410.698
where: short stacking energy: -161.211
Base-Backbone interact. energy: -0.002
local terms energy: -155.790419
where:
bonds (distance) C4'-P energy: -28.523
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -562.208389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.208389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.487594 (E_RNA)
where:
Base-Base interactions energy: -402.887
where: short stacking energy: -153.738
Base-Backbone interact. energy: -0.361
local terms energy: -160.583568
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -32.354
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -45.703
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -542.866549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.866549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.207540 (E_RNA)
where:
Base-Base interactions energy: -402.519
where: short stacking energy: -157.135
Base-Backbone interact. energy: -0.021
local terms energy: -140.667472
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -40.891
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: 7, replica: 5
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -484.148533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.148533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.927411 (E_RNA)
where:
Base-Base interactions energy: -367.290
where: short stacking energy: -133.890
Base-Backbone interact. energy: 0.084
local terms energy: -119.721547
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -9.328
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -36.870
Dist. restrs. and SS energy: 2.779 (S_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: 354
Temperature: 1.250000
Total energy: -520.839501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.839501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.350143 (E_RNA)
where:
Base-Base interactions energy: -394.122
where: short stacking energy: -148.664
Base-Backbone interact. energy: -0.101
local terms energy: -128.671064
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -8.553
tors. eta vs tors. theta energy: -41.553
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -534.907498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.907498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.464095 (E_RNA)
where:
Base-Base interactions energy: -398.497
where: short stacking energy: -157.379
Base-Backbone interact. energy: -0.011
local terms energy: -136.956818
where:
bonds (distance) C4'-P energy: -19.772
bonds (distance) P-C4' energy: -23.780
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -46.376
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: 10, replica: 9
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -449.607033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.607033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.193092 (E_RNA)
where:
Base-Base interactions energy: -329.209
where: short stacking energy: -121.663
Base-Backbone interact. energy: 2.287
local terms energy: -124.288742
where:
bonds (distance) C4'-P energy: -19.004
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -32.936
Dist. restrs. and SS energy: 0.586 (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: 8
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -587.655244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.655244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.795680 (E_RNA)
where:
Base-Base interactions energy: -430.373
where: short stacking energy: -167.142
Base-Backbone interact. energy: -0.004
local terms energy: -157.419348
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -25.272
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -48.637
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: 3
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -575.395306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.953731 (E_RNA)
where:
Base-Base interactions energy: -419.892
where: short stacking energy: -167.102
Base-Backbone interact. energy: -0.091
local terms energy: -155.970595
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -44.559
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: 3, replica: 1
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -565.851846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.851846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.048839 (E_RNA)
where:
Base-Base interactions energy: -412.765
where: short stacking energy: -159.553
Base-Backbone interact. energy: -0.006
local terms energy: -155.390524
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -32.922
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -46.214
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -572.929387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.929387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.419812 (E_RNA)
where:
Base-Base interactions energy: -412.785
where: short stacking energy: -166.245
Base-Backbone interact. energy: -0.122
local terms energy: -160.513139
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -50.517
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: 4
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -555.436390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.436390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.638081 (E_RNA)
where:
Base-Base interactions energy: -398.318
where: short stacking energy: -158.701
Base-Backbone interact. energy: -0.001
local terms energy: -157.318443
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -27.794
tors. eta vs tors. theta energy: -44.800
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: 6, replica: 5
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -489.956471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.956471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.700065 (E_RNA)
where:
Base-Base interactions energy: -363.226
where: short stacking energy: -132.882
Base-Backbone interact. energy: 0.536
local terms energy: -128.010725
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -21.724
flat angles C4'-P-C4' energy: -27.182
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -33.723
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: 7, replica: 7
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -536.024181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.024181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.344670 (E_RNA)
where:
Base-Base interactions energy: -391.987
where: short stacking energy: -146.068
Base-Backbone interact. energy: -0.010
local terms energy: -144.348485
where:
bonds (distance) C4'-P energy: -26.405
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -43.399
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: 2
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -532.163151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.163151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.675263 (E_RNA)
where:
Base-Base interactions energy: -393.674
where: short stacking energy: -156.380
Base-Backbone interact. energy: -0.690
local terms energy: -138.311426
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -24.560
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -45.452
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: 355
Temperature: 1.300000
Total energy: -521.096990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.096990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.167769 (E_RNA)
where:
Base-Base interactions energy: -388.656
where: short stacking energy: -148.805
Base-Backbone interact. energy: -0.003
local terms energy: -132.508301
where:
bonds (distance) C4'-P energy: -20.876
bonds (distance) P-C4' energy: -20.930
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -40.675
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -451.567564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.567564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.258960 (E_RNA)
where:
Base-Base interactions energy: -326.563
where: short stacking energy: -114.081
Base-Backbone interact. energy: -0.863
local terms energy: -125.182975
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -24.457
flat angles P-C4'-P energy: -16.808
tors. eta vs tors. theta energy: -33.303
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -583.612129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.612129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.785234 (E_RNA)
where:
Base-Base interactions energy: -424.237
where: short stacking energy: -170.013
Base-Backbone interact. energy: -0.003
local terms energy: -161.121562
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -27.273
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -27.956
tors. eta vs tors. theta energy: -51.055
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -578.706524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.706524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.988455 (E_RNA)
where:
Base-Base interactions energy: -416.380
where: short stacking energy: -161.338
Base-Backbone interact. energy: -0.577
local terms energy: -162.032338
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -44.767
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: 3, replica: 6
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -575.720860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.720860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.812557 (E_RNA)
where:
Base-Base interactions energy: -419.385
where: short stacking energy: -167.144
Base-Backbone interact. energy: -0.033
local terms energy: -156.394688
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -47.583
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: 4, replica: 1
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -552.923687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.923687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.514568 (E_RNA)
where:
Base-Base interactions energy: -407.652
where: short stacking energy: -156.727
Base-Backbone interact. energy: -0.196
local terms energy: -148.448138
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -46.046
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -571.625568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.625568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.834666 (E_RNA)
where:
Base-Base interactions energy: -415.554
where: short stacking energy: -164.441
Base-Backbone interact. energy: -0.000
local terms energy: -156.280435
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -22.268
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -47.830
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: 5
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -500.668514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.668514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.471912 (E_RNA)
where:
Base-Base interactions energy: -378.433
where: short stacking energy: -143.526
Base-Backbone interact. energy: -0.269
local terms energy: -122.769752
where:
bonds (distance) C4'-P energy: -24.841
bonds (distance) P-C4' energy: -21.100
flat angles C4'-P-C4' energy: -26.482
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -33.491
Dist. restrs. and SS energy: 0.803 (S_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: 356
Temperature: 1.200000
Total energy: -543.446300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.446300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.789502 (E_RNA)
where:
Base-Base interactions energy: -391.553
where: short stacking energy: -157.904
Base-Backbone interact. energy: -0.286
local terms energy: -151.950320
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -23.866
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -26.890
tors. eta vs tors. theta energy: -49.552
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: 7
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -523.679577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.679577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.934967 (E_RNA)
where:
Base-Base interactions energy: -384.586
where: short stacking energy: -145.970
Base-Backbone interact. energy: -0.003
local terms energy: -139.345833
where:
bonds (distance) C4'-P energy: -24.005
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -21.060
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -46.549
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: 9, replica: 10
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -503.995179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.995179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.426102 (E_RNA)
where:
Base-Base interactions energy: -374.083
where: short stacking energy: -141.394
Base-Backbone interact. energy: -0.184
local terms energy: -130.568862
where:
bonds (distance) C4'-P energy: -17.735
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -24.646
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -40.269
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -465.555625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.555625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.241704 (E_RNA)
where:
Base-Base interactions energy: -350.898
where: short stacking energy: -129.687
Base-Backbone interact. energy: 2.202
local terms energy: -117.546340
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -22.336
flat angles C4'-P-C4' energy: -23.349
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -34.192
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: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -578.635369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.635369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.950325 (E_RNA)
where:
Base-Base interactions energy: -415.270
where: short stacking energy: -166.077
Base-Backbone interact. energy: -0.002
local terms energy: -163.678229
where:
bonds (distance) C4'-P energy: -29.999
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -47.886
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: 357
Temperature: 0.950000
Total energy: -571.313112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.313112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.657163 (E_RNA)
where:
Base-Base interactions energy: -422.275
where: short stacking energy: -165.351
Base-Backbone interact. energy: -0.036
local terms energy: -149.346459
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -22.923
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -22.498
tors. eta vs tors. theta energy: -47.956
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: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -574.369364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.369364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.470518 (E_RNA)
where:
Base-Base interactions energy: -422.870
where: short stacking energy: -164.796
Base-Backbone interact. energy: -0.000
local terms energy: -151.600138
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -21.667
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -24.683
tors. eta vs tors. theta energy: -47.143
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: 4, replica: 4
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -568.622661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.622661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.932821 (E_RNA)
where:
Base-Base interactions energy: -407.332
where: short stacking energy: -158.613
Base-Backbone interact. energy: -0.041
local terms energy: -161.669012
where:
bonds (distance) C4'-P energy: -26.115
bonds (distance) P-C4' energy: -32.159
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -23.331
tors. eta vs tors. theta energy: -49.061
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -553.393113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.393113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.810986 (E_RNA)
where:
Base-Base interactions energy: -405.731
where: short stacking energy: -159.104
Base-Backbone interact. energy: -0.452
local terms energy: -148.355350
where:
bonds (distance) C4'-P energy: -20.564
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -33.864
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -540.273215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.273215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.619288 (E_RNA)
where:
Base-Base interactions energy: -398.846
where: short stacking energy: -157.416
Base-Backbone interact. energy: -0.003
local terms energy: -141.770237
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -25.802
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -17.784
tors. eta vs tors. theta energy: -45.797
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: 5
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -482.142767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.142767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.929688 (E_RNA)
where:
Base-Base interactions energy: -343.729
where: short stacking energy: -133.508
Base-Backbone interact. energy: 0.503
local terms energy: -142.703111
where:
bonds (distance) C4'-P energy: -26.945
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -35.432
Dist. restrs. and SS energy: 3.787 (S_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: 357
Temperature: 1.250000
Total energy: -528.248786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.248786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.758148 (E_RNA)
where:
Base-Base interactions energy: -391.422
where: short stacking energy: -147.485
Base-Backbone interact. energy: -0.028
local terms energy: -137.308605
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -24.349
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -17.096
tors. eta vs tors. theta energy: -43.642
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: 10
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -514.429622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.429622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.148014 (E_RNA)
where:
Base-Base interactions energy: -393.126
where: short stacking energy: -153.204
Base-Backbone interact. energy: -0.173
local terms energy: -121.849141
where:
bonds (distance) C4'-P energy: -20.587
bonds (distance) P-C4' energy: -18.943
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -12.473
tors. eta vs tors. theta energy: -42.910
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: 10, replica: 9
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -475.860474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.860474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.667888 (E_RNA)
where:
Base-Base interactions energy: -346.460
where: short stacking energy: -137.718
Base-Backbone interact. energy: -0.332
local terms energy: -129.875548
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -27.390
flat angles P-C4'-P energy: -18.740
tors. eta vs tors. theta energy: -40.268
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: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -583.413680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.413680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.749089 (E_RNA)
where:
Base-Base interactions energy: -424.432
where: short stacking energy: -171.271
Base-Backbone interact. energy: -0.001
local terms energy: -159.316539
where:
bonds (distance) C4'-P energy: -26.067
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -24.747
tors. eta vs tors. theta energy: -50.477
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: 2, replica: 6
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -572.857587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.857587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.175656 (E_RNA)
where:
Base-Base interactions energy: -417.814
where: short stacking energy: -165.337
Base-Backbone interact. energy: -0.166
local terms energy: -155.195784
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -47.126
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: 358
Temperature: 1.000000
Total energy: -581.579630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.579630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.783870 (E_RNA)
where:
Base-Base interactions energy: -421.959
where: short stacking energy: -171.346
Base-Backbone interact. energy: -0.041
local terms energy: -159.783673
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -27.020
tors. eta vs tors. theta energy: -47.761
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: 8
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -559.942125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.942125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.079162 (E_RNA)
where:
Base-Base interactions energy: -414.882
where: short stacking energy: -161.307
Base-Backbone interact. energy: -0.000
local terms energy: -146.127471
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -47.865
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -552.549615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.549615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.641381 (E_RNA)
where:
Base-Base interactions energy: -400.378
where: short stacking energy: -150.902
Base-Backbone interact. energy: -0.710
local terms energy: -151.552776
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -44.039
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: 1
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -544.977297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.977297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.195552 (E_RNA)
where:
Base-Base interactions energy: -400.440
where: short stacking energy: -152.190
Base-Backbone interact. energy: -0.097
local terms energy: -145.213007
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -17.769
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -530.489698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.489698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.789336 (E_RNA)
where:
Base-Base interactions energy: -388.029
where: short stacking energy: -145.347
Base-Backbone interact. energy: 0.161
local terms energy: -144.740320
where:
bonds (distance) C4'-P energy: -17.451
bonds (distance) P-C4' energy: -30.646
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -43.040
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -493.713297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.713297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.100150 (E_RNA)
where:
Base-Base interactions energy: -370.580
where: short stacking energy: -144.305
Base-Backbone interact. energy: 4.593
local terms energy: -128.113837
where:
bonds (distance) C4'-P energy: -11.799
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -17.730
tors. eta vs tors. theta energy: -40.470
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: 9, replica: 10
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -517.530751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.530751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.024733 (E_RNA)
where:
Base-Base interactions energy: -385.247
where: short stacking energy: -146.561
Base-Backbone interact. energy: -0.063
local terms energy: -132.818344
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -23.019
flat angles C4'-P-C4' energy: -23.176
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -40.720
Dist. restrs. and SS energy: 0.494 (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: 9
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -451.714254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.714254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.093595 (E_RNA)
where:
Base-Base interactions energy: -325.684
where: short stacking energy: -113.269
Base-Backbone interact. energy: -0.168
local terms energy: -133.241300
where:
bonds (distance) C4'-P energy: -23.509
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -31.729
Dist. restrs. and SS energy: 7.379 (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: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -587.998327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.998327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.176527 (E_RNA)
where:
Base-Base interactions energy: -428.524
where: short stacking energy: -168.361
Base-Backbone interact. energy: -0.022
local terms energy: -159.631172
where:
bonds (distance) C4'-P energy: -27.162
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -49.688
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: 4
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -576.667831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.667831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.794559 (E_RNA)
where:
Base-Base interactions energy: -414.035
where: short stacking energy: -156.354
Base-Backbone interact. energy: -0.001
local terms energy: -162.758160
where:
bonds (distance) C4'-P energy: -31.785
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -45.387
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: 3, replica: 6
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -562.842915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.842915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.182108 (E_RNA)
where:
Base-Base interactions energy: -415.800
where: short stacking energy: -158.398
Base-Backbone interact. energy: -0.008
local terms energy: -147.373781
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -46.665
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: 8
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -565.961942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.961942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.193936 (E_RNA)
where:
Base-Base interactions energy: -411.808
where: short stacking energy: -161.046
Base-Backbone interact. energy: -0.005
local terms energy: -154.593100
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -555.838832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.838832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.366648 (E_RNA)
where:
Base-Base interactions energy: -407.984
where: short stacking energy: -157.383
Base-Backbone interact. energy: -0.003
local terms energy: -148.380466
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -25.728
tors. eta vs tors. theta energy: -46.069
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: 7
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -530.230772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.230772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.643846 (E_RNA)
where:
Base-Base interactions energy: -391.501
where: short stacking energy: -152.230
Base-Backbone interact. energy: -0.035
local terms energy: -139.108491
where:
bonds (distance) C4'-P energy: -21.317
bonds (distance) P-C4' energy: -22.696
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -22.859
tors. eta vs tors. theta energy: -43.614
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: 1
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -533.912394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.912394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.049250 (E_RNA)
where:
Base-Base interactions energy: -405.767
where: short stacking energy: -149.789
Base-Backbone interact. energy: -0.073
local terms energy: -128.685721
where:
bonds (distance) C4'-P energy: -15.825
bonds (distance) P-C4' energy: -26.406
flat angles C4'-P-C4' energy: -25.503
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -41.982
Dist. restrs. and SS energy: 0.137 (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: 10
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -522.367581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.367581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.674214 (E_RNA)
where:
Base-Base interactions energy: -383.838
where: short stacking energy: -143.125
Base-Backbone interact. energy: -0.026
local terms energy: -138.931654
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -18.846
tors. eta vs tors. theta energy: -43.277
Dist. restrs. and SS energy: 0.307 (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: 5
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -487.470874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.470874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.238233 (E_RNA)
where:
Base-Base interactions energy: -371.514
where: short stacking energy: -137.166
Base-Backbone interact. energy: 0.724
local terms energy: -117.448354
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -17.545
flat angles C4'-P-C4' energy: -25.728
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -32.150
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: 10, replica: 9
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -452.885721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.885721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.365846 (E_RNA)
where:
Base-Base interactions energy: -343.550
where: short stacking energy: -131.368
Base-Backbone interact. energy: -1.490
local terms energy: -111.325646
where:
bonds (distance) C4'-P energy: -21.043
bonds (distance) P-C4' energy: -16.839
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -34.672
Dist. restrs. and SS energy: 3.480 (S_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: 360
Temperature: 0.900000
Total energy: -581.146937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.475073 (E_RNA)
where:
Base-Base interactions energy: -422.248
where: short stacking energy: -166.220
Base-Backbone interact. energy: -0.162
local terms energy: -159.415108
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -30.075
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 0.328 (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: 4
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -578.497087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.497087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.802832 (E_RNA)
where:
Base-Base interactions energy: -412.278
where: short stacking energy: -162.660
Base-Backbone interact. energy: -0.129
local terms energy: -166.395779
where:
bonds (distance) C4'-P energy: -31.061
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -31.860
flat angles P-C4'-P energy: -26.360
tors. eta vs tors. theta energy: -47.056
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: 3, replica: 8
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -558.454644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.454644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.560485 (E_RNA)
where:
Base-Base interactions energy: -416.636
where: short stacking energy: -159.854
Base-Backbone interact. energy: -0.001
local terms energy: -141.923027
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -20.104
flat angles C4'-P-C4' energy: -28.137
flat angles P-C4'-P energy: -21.751
tors. eta vs tors. theta energy: -46.846
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: 6
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -565.273675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.273675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.343541 (E_RNA)
where:
Base-Base interactions energy: -415.442
where: short stacking energy: -170.511
Base-Backbone interact. energy: -0.283
local terms energy: -149.618227
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -28.225
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -46.407
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -547.887292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.196111 (E_RNA)
where:
Base-Base interactions energy: -401.946
where: short stacking energy: -158.102
Base-Backbone interact. energy: -0.008
local terms energy: -146.558362
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -25.999
tors. eta vs tors. theta energy: -43.389
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -555.810544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.810544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.001259 (E_RNA)
where:
Base-Base interactions energy: -404.167
where: short stacking energy: -160.479
Base-Backbone interact. energy: -0.001
local terms energy: -151.833321
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -23.250
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -47.438
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: 7, replica: 10
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -536.700640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.700640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.142965 (E_RNA)
where:
Base-Base interactions energy: -390.002
where: short stacking energy: -153.868
Base-Backbone interact. energy: -0.426
local terms energy: -146.955727
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -23.707
flat angles C4'-P-C4' energy: -31.728
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -44.349
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -528.745613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.745613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.367517 (E_RNA)
where:
Base-Base interactions energy: -388.137
where: short stacking energy: -150.471
Base-Backbone interact. energy: 0.649
local terms energy: -144.526016
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -22.937
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -42.922
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -472.886545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.828404 (E_RNA)
where:
Base-Base interactions energy: -356.237
where: short stacking energy: -125.978
Base-Backbone interact. energy: -1.745
local terms energy: -120.846236
where:
bonds (distance) C4'-P energy: -18.832
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -25.982
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -32.510
Dist. restrs. and SS energy: 5.942 (S_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: 360
Temperature: 1.350000
Total energy: -447.757740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.757740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.563814 (E_RNA)
where:
Base-Base interactions energy: -321.325
where: short stacking energy: -113.750
Base-Backbone interact. energy: -0.384
local terms energy: -131.855381
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -20.334
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -34.502
Dist. restrs. and SS energy: 5.806 (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: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -602.725175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.828108 (E_RNA)
where:
Base-Base interactions energy: -433.207
where: short stacking energy: -169.195
Base-Backbone interact. energy: -0.218
local terms energy: -171.208927
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -33.200
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -50.610
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -579.238970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.238970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.365991 (E_RNA)
where:
Base-Base interactions energy: -424.990
where: short stacking energy: -172.832
Base-Backbone interact. energy: -0.062
local terms energy: -154.313783
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -31.781
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -49.255
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: 3, replica: 4
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -574.535648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.535648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.553278 (E_RNA)
where:
Base-Base interactions energy: -421.063
where: short stacking energy: -161.425
Base-Backbone interact. energy: -0.167
local terms energy: -153.323970
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -46.591
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -550.944070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.257243 (E_RNA)
where:
Base-Base interactions energy: -393.693
where: short stacking energy: -155.425
Base-Backbone interact. energy: -0.038
local terms energy: -157.527034
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -26.009
tors. eta vs tors. theta energy: -45.413
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: 5, replica: 6
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -554.765670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.765670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.002370 (E_RNA)
where:
Base-Base interactions energy: -406.405
where: short stacking energy: -158.686
Base-Backbone interact. energy: -0.001
local terms energy: -148.856626
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -21.786
flat angles C4'-P-C4' energy: -34.467
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.237 (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: 2
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -554.877620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.877620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.107411 (E_RNA)
where:
Base-Base interactions energy: -400.840
where: short stacking energy: -152.256
Base-Backbone interact. energy: -0.001
local terms energy: -154.266087
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -22.728
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -24.364
tors. eta vs tors. theta energy: -49.433
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: 7, replica: 10
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -522.899054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.899054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.297336 (E_RNA)
where:
Base-Base interactions energy: -389.597
where: short stacking energy: -147.322
Base-Backbone interact. energy: -0.180
local terms energy: -133.520420
where:
bonds (distance) C4'-P energy: -16.378
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -22.276
tors. eta vs tors. theta energy: -37.912
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: 8, replica: 1
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -539.181801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.181801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.358886 (E_RNA)
where:
Base-Base interactions energy: -401.140
where: short stacking energy: -158.683
Base-Backbone interact. energy: -0.158
local terms energy: -138.060479
where:
bonds (distance) C4'-P energy: -13.052
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -27.706
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -46.446
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: 9, replica: 5
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -482.520924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.520924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.096292 (E_RNA)
where:
Base-Base interactions energy: -365.191
where: short stacking energy: -135.300
Base-Backbone interact. energy: -0.420
local terms energy: -117.485560
where:
bonds (distance) C4'-P energy: -19.939
bonds (distance) P-C4' energy: -20.419
flat angles C4'-P-C4' energy: -23.364
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -32.041
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -451.314390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.314390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.310492 (E_RNA)
where:
Base-Base interactions energy: -343.661
where: short stacking energy: -123.972
Base-Backbone interact. energy: 0.348
local terms energy: -108.998116
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -8.926
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -30.206
Dist. restrs. and SS energy: 0.996 (S_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: 362
Temperature: 0.900000
Total energy: -595.247566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.247566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.452795 (E_RNA)
where:
Base-Base interactions energy: -431.960
where: short stacking energy: -173.985
Base-Backbone interact. energy: -0.075
local terms energy: -163.684194
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -50.838
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -576.070672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.070672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.418583 (E_RNA)
where:
Base-Base interactions energy: -410.920
where: short stacking energy: -164.906
Base-Backbone interact. energy: -0.122
local terms energy: -165.376105
where:
bonds (distance) C4'-P energy: -31.758
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -24.007
tors. eta vs tors. theta energy: -48.240
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: 3, replica: 7
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -564.195400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.195400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.405844 (E_RNA)
where:
Base-Base interactions energy: -396.450
where: short stacking energy: -159.156
Base-Backbone interact. energy: -0.000
local terms energy: -168.065645
where:
bonds (distance) C4'-P energy: -34.477
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -563.989365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.989365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.599252 (E_RNA)
where:
Base-Base interactions energy: -411.894
where: short stacking energy: -167.438
Base-Backbone interact. energy: -0.074
local terms energy: -152.630629
where:
bonds (distance) C4'-P energy: -22.877
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -48.059
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: 5, replica: 2
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -555.546418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.546418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.818989 (E_RNA)
where:
Base-Base interactions energy: -411.205
where: short stacking energy: -161.130
Base-Backbone interact. energy: -0.004
local terms energy: -144.610814
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -29.621
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -45.776
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: 6
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -554.943241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.943241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.074408 (E_RNA)
where:
Base-Base interactions energy: -399.901
where: short stacking energy: -151.754
Base-Backbone interact. energy: -0.004
local terms energy: -155.428648
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -538.232634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.232634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.591409 (E_RNA)
where:
Base-Base interactions energy: -388.890
where: short stacking energy: -149.983
Base-Backbone interact. energy: -0.038
local terms energy: -149.663465
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -25.143
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -44.816
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: 8, replica: 10
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -532.126642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.126642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.663015 (E_RNA)
where:
Base-Base interactions energy: -387.426
where: short stacking energy: -142.604
Base-Backbone interact. energy: -0.012
local terms energy: -145.225508
where:
bonds (distance) C4'-P energy: -27.091
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -42.198
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: 9
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -481.917300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.917300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.145878 (E_RNA)
where:
Base-Base interactions energy: -358.925
where: short stacking energy: -135.838
Base-Backbone interact. energy: -0.373
local terms energy: -123.848067
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -13.078
tors. eta vs tors. theta energy: -36.013
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -472.010188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.010188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.704293 (E_RNA)
where:
Base-Base interactions energy: -368.994
where: short stacking energy: -140.298
Base-Backbone interact. energy: 4.447
local terms energy: -111.157070
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -16.725
flat angles C4'-P-C4' energy: -24.088
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -29.658
Dist. restrs. and SS energy: 3.694 (S_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: 363
Temperature: 0.900000
Total energy: -595.885262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.885262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.058790 (E_RNA)
where:
Base-Base interactions energy: -428.133
where: short stacking energy: -172.629
Base-Backbone interact. energy: -0.249
local terms energy: -169.017996
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -28.430
tors. eta vs tors. theta energy: -51.294
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -578.753300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.753300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.844095 (E_RNA)
where:
Base-Base interactions energy: -421.914
where: short stacking energy: -158.693
Base-Backbone interact. energy: -0.017
local terms energy: -159.352803
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -34.383
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -574.575040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.575040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.013845 (E_RNA)
where:
Base-Base interactions energy: -417.607
where: short stacking energy: -168.427
Base-Backbone interact. energy: -0.001
local terms energy: -157.697606
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -26.225
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -46.677
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -571.861024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.861024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.970191 (E_RNA)
where:
Base-Base interactions energy: -411.795
where: short stacking energy: -160.412
Base-Backbone interact. energy: -0.003
local terms energy: -160.171528
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -50.283
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: 4
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -546.151281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.151281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.460777 (E_RNA)
where:
Base-Base interactions energy: -390.711
where: short stacking energy: -151.672
Base-Backbone interact. energy: 0.933
local terms energy: -157.308502
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -27.960
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -43.307
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -545.500379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.690412 (E_RNA)
where:
Base-Base interactions energy: -401.245
where: short stacking energy: -156.810
Base-Backbone interact. energy: -0.002
local terms energy: -144.442990
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -47.773
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: 7, replica: 1
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -546.807698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.807698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.936055 (E_RNA)
where:
Base-Base interactions energy: -402.730
where: short stacking energy: -155.671
Base-Backbone interact. energy: -0.034
local terms energy: -144.171649
where:
bonds (distance) C4'-P energy: -20.813
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -43.215
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -519.061768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.061768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.761292 (E_RNA)
where:
Base-Base interactions energy: -387.797
where: short stacking energy: -148.951
Base-Backbone interact. energy: -0.017
local terms energy: -131.947083
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -23.365
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -43.120
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: 9, replica: 9
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -449.905319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.905319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.477836 (E_RNA)
where:
Base-Base interactions energy: -344.767
where: short stacking energy: -123.412
Base-Backbone interact. energy: -1.029
local terms energy: -105.681771
where:
bonds (distance) C4'-P energy: -9.464
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -32.893
Dist. restrs. and SS energy: 1.573 (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: 363
Temperature: 1.350000
Total energy: -462.783065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.783065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.750443 (E_RNA)
where:
Base-Base interactions energy: -348.157
where: short stacking energy: -128.918
Base-Backbone interact. energy: -1.242
local terms energy: -121.351376
where:
bonds (distance) C4'-P energy: -23.447
bonds (distance) P-C4' energy: -23.592
flat angles C4'-P-C4' energy: -27.310
flat angles P-C4'-P energy: -15.862
tors. eta vs tors. theta energy: -31.141
Dist. restrs. and SS energy: 7.967 (S_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: 364
Temperature: 0.900000
Total energy: -592.566481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.566481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.609063 (E_RNA)
where:
Base-Base interactions energy: -425.295
where: short stacking energy: -167.243
Base-Backbone interact. energy: -0.012
local terms energy: -172.643346
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -31.247
flat angles C4'-P-C4' energy: -34.328
flat angles P-C4'-P energy: -26.800
tors. eta vs tors. theta energy: -48.316
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.342 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -574.871534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.871534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.025908 (E_RNA)
where:
Base-Base interactions energy: -417.187
where: short stacking energy: -159.510
Base-Backbone interact. energy: -0.001
local terms energy: -157.837067
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -48.234
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: 3, replica: 2
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -577.533362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.533362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.751767 (E_RNA)
where:
Base-Base interactions energy: -420.093
where: short stacking energy: -162.348
Base-Backbone interact. energy: -0.087
local terms energy: -157.572361
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -46.024
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: 8
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -564.487233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.487233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.022593 (E_RNA)
where:
Base-Base interactions energy: -413.627
where: short stacking energy: -163.860
Base-Backbone interact. energy: -0.062
local terms energy: -152.051548
where:
bonds (distance) C4'-P energy: -23.161
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -46.667
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -570.505146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.505146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.852378 (E_RNA)
where:
Base-Base interactions energy: -416.929
where: short stacking energy: -163.023
Base-Backbone interact. energy: -0.003
local terms energy: -154.026626
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -547.051726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.051726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.284824 (E_RNA)
where:
Base-Base interactions energy: -405.965
where: short stacking energy: -152.028
Base-Backbone interact. energy: -0.343
local terms energy: -141.967199
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -43.265
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -528.472453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.472453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.706102 (E_RNA)
where:
Base-Base interactions energy: -399.308
where: short stacking energy: -151.743
Base-Backbone interact. energy: -0.183
local terms energy: -129.214966
where:
bonds (distance) C4'-P energy: -20.318
bonds (distance) P-C4' energy: -20.716
flat angles C4'-P-C4' energy: -27.796
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -45.058
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: 1
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -530.537653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.537653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.654708 (E_RNA)
where:
Base-Base interactions energy: -404.978
where: short stacking energy: -157.287
Base-Backbone interact. energy: 0.018
local terms energy: -125.694597
where:
bonds (distance) C4'-P energy: -12.437
bonds (distance) P-C4' energy: -19.586
flat angles C4'-P-C4' energy: -26.897
flat angles P-C4'-P energy: -23.681
tors. eta vs tors. theta energy: -43.093
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: 5
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -490.103729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.103729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.879679 (E_RNA)
where:
Base-Base interactions energy: -367.860
where: short stacking energy: -139.843
Base-Backbone interact. energy: 2.685
local terms energy: -125.704353
where:
bonds (distance) C4'-P energy: -17.511
bonds (distance) P-C4' energy: -22.693
flat angles C4'-P-C4' energy: -26.647
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -39.042
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: 9
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -440.188771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.188771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.329750 (E_RNA)
where:
Base-Base interactions energy: -319.296
where: short stacking energy: -123.899
Base-Backbone interact. energy: 0.299
local terms energy: -125.332708
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -15.996
tors. eta vs tors. theta energy: -32.609
Dist. restrs. and SS energy: 4.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -584.500997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.500997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.805344 (E_RNA)
where:
Base-Base interactions energy: -427.143
where: short stacking energy: -172.482
Base-Backbone interact. energy: -0.264
local terms energy: -157.881819
where:
bonds (distance) C4'-P energy: -26.714
bonds (distance) P-C4' energy: -26.880
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -48.306
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -585.931065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.931065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.981752 (E_RNA)
where:
Base-Base interactions energy: -426.417
where: short stacking energy: -163.562
Base-Backbone interact. energy: -0.502
local terms energy: -159.063038
where:
bonds (distance) C4'-P energy: -29.553
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -579.596158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.596158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.006295 (E_RNA)
where:
Base-Base interactions energy: -416.051
where: short stacking energy: -160.195
Base-Backbone interact. energy: -0.045
local terms energy: -164.892799
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -556.554035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.554035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.054390 (E_RNA)
where:
Base-Base interactions energy: -404.086
where: short stacking energy: -157.166
Base-Backbone interact. energy: -0.415
local terms energy: -152.554127
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -45.018
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: 8
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -555.660201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.660201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.970872 (E_RNA)
where:
Base-Base interactions energy: -407.971
where: short stacking energy: -160.665
Base-Backbone interact. energy: -0.021
local terms energy: -147.978568
where:
bonds (distance) C4'-P energy: -21.837
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -27.888
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -45.650
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: 6, replica: 10
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -544.521503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.521503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.158966 (E_RNA)
where:
Base-Base interactions energy: -399.245
where: short stacking energy: -151.319
Base-Backbone interact. energy: -0.050
local terms energy: -146.366735
where:
bonds (distance) C4'-P energy: -25.132
bonds (distance) P-C4' energy: -21.906
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -534.270002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.270002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.482066 (E_RNA)
where:
Base-Base interactions energy: -399.289
where: short stacking energy: -150.855
Base-Backbone interact. energy: -0.218
local terms energy: -136.892960
where:
bonds (distance) C4'-P energy: -15.512
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -45.095
Dist. restrs. and SS energy: 1.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -521.726410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.726410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.260596 (E_RNA)
where:
Base-Base interactions energy: -385.429
where: short stacking energy: -151.220
Base-Backbone interact. energy: -0.001
local terms energy: -136.830694
where:
bonds (distance) C4'-P energy: -14.920
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -42.794
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: 9, replica: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -490.326423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.326423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.822382 (E_RNA)
where:
Base-Base interactions energy: -355.346
where: short stacking energy: -140.804
Base-Backbone interact. energy: 6.643
local terms energy: -144.119258
where:
bonds (distance) C4'-P energy: -23.492
bonds (distance) P-C4' energy: -28.300
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -40.107
Dist. restrs. and SS energy: 2.496 (S_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: 365
Temperature: 1.350000
Total energy: -469.150188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.150188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.054742 (E_RNA)
where:
Base-Base interactions energy: -347.679
where: short stacking energy: -138.594
Base-Backbone interact. energy: 1.555
local terms energy: -129.931257
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -24.811
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -30.554
Dist. restrs. and SS energy: 6.905 (S_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: 366
Temperature: 0.900000
Total energy: -597.304659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.304659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.479063 (E_RNA)
where:
Base-Base interactions energy: -428.433
where: short stacking energy: -169.060
Base-Backbone interact. energy: -0.001
local terms energy: -169.045616
where:
bonds (distance) C4'-P energy: -33.587
bonds (distance) P-C4' energy: -26.398
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -26.278
tors. eta vs tors. theta energy: -49.909
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: 2, replica: 3
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -577.517896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.517896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.994585 (E_RNA)
where:
Base-Base interactions energy: -427.864
where: short stacking energy: -165.714
Base-Backbone interact. energy: -0.001
local terms energy: -150.766431
where:
bonds (distance) C4'-P energy: -29.577
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -576.431482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.431482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.779977 (E_RNA)
where:
Base-Base interactions energy: -417.457
where: short stacking energy: -158.943
Base-Backbone interact. energy: -0.002
local terms energy: -159.321784
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -35.963
flat angles P-C4'-P energy: -27.056
tors. eta vs tors. theta energy: -47.820
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: 4, replica: 7
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -570.725162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.725162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.923633 (E_RNA)
where:
Base-Base interactions energy: -402.156
where: short stacking energy: -163.840
Base-Backbone interact. energy: -0.227
local terms energy: -168.540717
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -35.664
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -48.222
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: 5, replica: 10
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -561.343789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.343789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.612287 (E_RNA)
where:
Base-Base interactions energy: -412.693
where: short stacking energy: -160.750
Base-Backbone interact. energy: -0.043
local terms energy: -148.876150
where:
bonds (distance) C4'-P energy: -28.344
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -24.910
flat angles P-C4'-P energy: -18.018
tors. eta vs tors. theta energy: -48.004
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: 8
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -542.715903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.153775 (E_RNA)
where:
Base-Base interactions energy: -400.159
where: short stacking energy: -156.654
Base-Backbone interact. energy: -0.007
local terms energy: -142.987119
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -24.350
flat angles C4'-P-C4' energy: -29.251
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -43.623
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: 7, replica: 1
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -533.922820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.922820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.114006 (E_RNA)
where:
Base-Base interactions energy: -400.070
where: short stacking energy: -154.125
Base-Backbone interact. energy: -0.015
local terms energy: -134.028835
where:
bonds (distance) C4'-P energy: -14.966
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -43.300
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: 366
Temperature: 1.250000
Total energy: -538.838460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.838460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.503343 (E_RNA)
where:
Base-Base interactions energy: -402.961
where: short stacking energy: -156.729
Base-Backbone interact. energy: -0.605
local terms energy: -135.937937
where:
bonds (distance) C4'-P energy: -19.319
bonds (distance) P-C4' energy: -23.823
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -46.006
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: 9, replica: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -500.054616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.054616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.613500 (E_RNA)
where:
Base-Base interactions energy: -381.807
where: short stacking energy: -141.386
Base-Backbone interact. energy: 4.952
local terms energy: -123.758565
where:
bonds (distance) C4'-P energy: -14.333
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -26.595
flat angles P-C4'-P energy: -16.246
tors. eta vs tors. theta energy: -36.150
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: 9
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -464.127762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.127762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.244419 (E_RNA)
where:
Base-Base interactions energy: -351.457
where: short stacking energy: -130.040
Base-Backbone interact. energy: -0.148
local terms energy: -113.639786
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -18.886
flat angles C4'-P-C4' energy: -22.780
flat angles P-C4'-P energy: -17.591
tors. eta vs tors. theta energy: -35.319
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: 1, replica: 2
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -586.524905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.524905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.703630 (E_RNA)
where:
Base-Base interactions energy: -431.045
where: short stacking energy: -169.202
Base-Backbone interact. energy: -0.001
local terms energy: -155.657319
where:
bonds (distance) C4'-P energy: -26.425
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -48.864
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: 6
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -576.816346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.816346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.040536 (E_RNA)
where:
Base-Base interactions energy: -412.723
where: short stacking energy: -157.947
Base-Backbone interact. energy: -0.000
local terms energy: -164.317184
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -35.799
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -49.579
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: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -578.913072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.913072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.160238 (E_RNA)
where:
Base-Base interactions energy: -417.237
where: short stacking energy: -165.654
Base-Backbone interact. energy: -0.004
local terms energy: -162.389071
where:
bonds (distance) C4'-P energy: -25.470
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -48.396
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -573.509764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.509764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.817255 (E_RNA)
where:
Base-Base interactions energy: -418.027
where: short stacking energy: -168.547
Base-Backbone interact. energy: -0.005
local terms energy: -155.785434
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -45.956
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: 367
Temperature: 1.100000
Total energy: -556.160778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.160778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.294080 (E_RNA)
where:
Base-Base interactions energy: -405.433
where: short stacking energy: -161.285
Base-Backbone interact. energy: -0.032
local terms energy: -152.509628
where:
bonds (distance) C4'-P energy: -27.858
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -18.505
tors. eta vs tors. theta energy: -46.810
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -547.708920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.708920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.851836 (E_RNA)
where:
Base-Base interactions energy: -399.237
where: short stacking energy: -156.683
Base-Backbone interact. energy: -0.094
local terms energy: -148.520616
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -31.163
flat angles C4'-P-C4' energy: -26.219
flat angles P-C4'-P energy: -19.727
tors. eta vs tors. theta energy: -45.425
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: 7, replica: 1
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -529.347639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.347639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.979053 (E_RNA)
where:
Base-Base interactions energy: -405.623
where: short stacking energy: -158.100
Base-Backbone interact. energy: -0.019
local terms energy: -124.537589
where:
bonds (distance) C4'-P energy: -17.466
bonds (distance) P-C4' energy: -14.072
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -44.619
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -538.001230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.001230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.091228 (E_RNA)
where:
Base-Base interactions energy: -401.435
where: short stacking energy: -153.442
Base-Backbone interact. energy: -0.042
local terms energy: -136.614694
where:
bonds (distance) C4'-P energy: -15.690
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -22.567
tors. eta vs tors. theta energy: -44.987
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: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -484.596099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.596099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.406087 (E_RNA)
where:
Base-Base interactions energy: -372.288
where: short stacking energy: -137.990
Base-Backbone interact. energy: 1.896
local terms energy: -117.014012
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -16.115
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -35.976
Dist. restrs. and SS energy: 2.810 (S_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: 367
Temperature: 1.350000
Total energy: -471.388835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.388835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.989887 (E_RNA)
where:
Base-Base interactions energy: -349.939
where: short stacking energy: -131.729
Base-Backbone interact. energy: -0.398
local terms energy: -121.652526
where:
bonds (distance) C4'-P energy: -16.473
bonds (distance) P-C4' energy: -21.595
flat angles C4'-P-C4' energy: -26.300
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -32.713
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: 6
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -589.510416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.510416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.797403 (E_RNA)
where:
Base-Base interactions energy: -424.415
where: short stacking energy: -168.821
Base-Backbone interact. energy: -0.003
local terms energy: -165.379389
where:
bonds (distance) C4'-P energy: -28.612
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -22.812
tors. eta vs tors. theta energy: -49.958
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: 2, replica: 2
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -572.403203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.403203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.643411 (E_RNA)
where:
Base-Base interactions energy: -416.844
where: short stacking energy: -166.100
Base-Backbone interact. energy: -0.019
local terms energy: -155.779956
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -23.278
tors. eta vs tors. theta energy: -47.886
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: 10
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -558.124313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.124313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.480536 (E_RNA)
where:
Base-Base interactions energy: -403.080
where: short stacking energy: -158.443
Base-Backbone interact. energy: -0.009
local terms energy: -155.391281
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -22.726
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -26.261
tors. eta vs tors. theta energy: -46.572
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: 3
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -558.405576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.405576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.514645 (E_RNA)
where:
Base-Base interactions energy: -409.115
where: short stacking energy: -166.605
Base-Backbone interact. energy: -0.001
local terms energy: -149.481956
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -24.011
tors. eta vs tors. theta energy: -46.819
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -552.182633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.182633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.799107 (E_RNA)
where:
Base-Base interactions energy: -401.934
where: short stacking energy: -157.587
Base-Backbone interact. energy: -0.006
local terms energy: -150.858643
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -29.753
flat angles C4'-P-C4' energy: -23.248
flat angles P-C4'-P energy: -24.637
tors. eta vs tors. theta energy: -47.039
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: 6, replica: 7
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -535.084138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.084138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.220754 (E_RNA)
where:
Base-Base interactions energy: -390.022
where: short stacking energy: -154.654
Base-Backbone interact. energy: -0.125
local terms energy: -147.080556
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -25.080
flat angles P-C4'-P energy: -25.352
tors. eta vs tors. theta energy: -43.540
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -548.412096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.412096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.678447 (E_RNA)
where:
Base-Base interactions energy: -406.516
where: short stacking energy: -155.946
Base-Backbone interact. energy: -0.003
local terms energy: -142.159734
where:
bonds (distance) C4'-P energy: -21.370
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -44.405
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: 8, replica: 1
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -528.074926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.074926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.575670 (E_RNA)
where:
Base-Base interactions energy: -399.286
where: short stacking energy: -160.208
Base-Backbone interact. energy: -0.124
local terms energy: -130.382019
where:
bonds (distance) C4'-P energy: -9.591
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -47.045
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -474.452736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.452736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.750388 (E_RNA)
where:
Base-Base interactions energy: -352.030
where: short stacking energy: -130.864
Base-Backbone interact. energy: -0.848
local terms energy: -124.872821
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -18.678
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -14.160
tors. eta vs tors. theta energy: -33.908
Dist. restrs. and SS energy: 3.298 (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: 368
Temperature: 1.350000
Total energy: -464.790894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.790894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.337800 (E_RNA)
where:
Base-Base interactions energy: -341.339
where: short stacking energy: -127.709
Base-Backbone interact. energy: 2.191
local terms energy: -126.190005
where:
bonds (distance) C4'-P energy: -17.223
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -34.037
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: 6
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -587.392950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.392950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.670882 (E_RNA)
where:
Base-Base interactions energy: -425.015
where: short stacking energy: -164.133
Base-Backbone interact. energy: -0.000
local terms energy: -162.655632
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -28.255
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -48.362
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: 2, replica: 2
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -582.612297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.612297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.684310 (E_RNA)
where:
Base-Base interactions energy: -423.225
where: short stacking energy: -167.852
Base-Backbone interact. energy: -0.084
local terms energy: -159.374523
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -25.522
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -564.674282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.674282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.739905 (E_RNA)
where:
Base-Base interactions energy: -409.011
where: short stacking energy: -162.749
Base-Backbone interact. energy: -0.001
local terms energy: -155.727174
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -47.836
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: 4, replica: 3
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -562.707505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.707505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.139128 (E_RNA)
where:
Base-Base interactions energy: -418.413
where: short stacking energy: -168.768
Base-Backbone interact. energy: -0.239
local terms energy: -144.487162
where:
bonds (distance) C4'-P energy: -23.570
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -45.521
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: 5, replica: 8
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -562.555256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.555256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.801995 (E_RNA)
where:
Base-Base interactions energy: -413.163
where: short stacking energy: -160.392
Base-Backbone interact. energy: -0.163
local terms energy: -149.476405
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -24.909
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -18.991
tors. eta vs tors. theta energy: -48.491
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: 7
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -543.226358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.650659 (E_RNA)
where:
Base-Base interactions energy: -394.681
where: short stacking energy: -146.339
Base-Backbone interact. energy: 0.128
local terms energy: -149.240052
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -551.536494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.536494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.016601 (E_RNA)
where:
Base-Base interactions energy: -408.979
where: short stacking energy: -158.274
Base-Backbone interact. energy: -0.219
local terms energy: -142.819342
where:
bonds (distance) C4'-P energy: -14.796
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -22.624
tors. eta vs tors. theta energy: -46.844
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: 5
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -505.117010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.117010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.402303 (E_RNA)
where:
Base-Base interactions energy: -382.779
where: short stacking energy: -138.612
Base-Backbone interact. energy: -0.273
local terms energy: -122.349676
where:
bonds (distance) C4'-P energy: -16.486
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -25.739
flat angles P-C4'-P energy: -17.345
tors. eta vs tors. theta energy: -36.701
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: 1
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -503.974197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.974197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.478430 (E_RNA)
where:
Base-Base interactions energy: -370.553
where: short stacking energy: -138.528
Base-Backbone interact. energy: -0.637
local terms energy: -133.288373
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -24.487
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -40.661
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: 10, replica: 9
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -465.473556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.473556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.737934 (E_RNA)
where:
Base-Base interactions energy: -342.234
where: short stacking energy: -126.157
Base-Backbone interact. energy: 2.184
local terms energy: -125.688019
where:
bonds (distance) C4'-P energy: -25.640
bonds (distance) P-C4' energy: -20.801
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -32.668
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: 1, replica: 2
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -601.050426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.050426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -601.249617 (E_RNA)
where:
Base-Base interactions energy: -440.397
where: short stacking energy: -169.934
Base-Backbone interact. energy: -0.157
local terms energy: -160.768085
where:
bonds (distance) C4'-P energy: -34.067
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -48.968
Dist. restrs. and SS energy: 0.199 (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: 6
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -579.781119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.781119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.933098 (E_RNA)
where:
Base-Base interactions energy: -423.156
where: short stacking energy: -168.735
Base-Backbone interact. energy: -0.020
local terms energy: -156.757024
where:
bonds (distance) C4'-P energy: -28.270
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -27.439
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -50.823
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: 10
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -566.783224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.783224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.991104 (E_RNA)
where:
Base-Base interactions energy: -411.085
where: short stacking energy: -163.761
Base-Backbone interact. energy: -0.126
local terms energy: -155.780299
where:
bonds (distance) C4'-P energy: -27.269
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -49.358
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: 4, replica: 3
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -566.174734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.174734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.294459 (E_RNA)
where:
Base-Base interactions energy: -420.191
where: short stacking energy: -165.726
Base-Backbone interact. energy: -0.014
local terms energy: -148.046252
where:
bonds (distance) C4'-P energy: -17.442
bonds (distance) P-C4' energy: -27.971
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -550.599933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.599933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.037707 (E_RNA)
where:
Base-Base interactions energy: -389.223
where: short stacking energy: -152.577
Base-Backbone interact. energy: -0.001
local terms energy: -161.813464
where:
bonds (distance) C4'-P energy: -31.243
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -21.474
tors. eta vs tors. theta energy: -47.075
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: 6, replica: 8
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -553.199181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.199181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.401201 (E_RNA)
where:
Base-Base interactions energy: -401.760
where: short stacking energy: -156.220
Base-Backbone interact. energy: -0.061
local terms energy: -151.589140
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -26.982
tors. eta vs tors. theta energy: -43.964
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -544.536185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.536185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.858564 (E_RNA)
where:
Base-Base interactions energy: -398.618
where: short stacking energy: -150.393
Base-Backbone interact. energy: -0.398
local terms energy: -146.086139
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -42.749
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -497.461882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.461882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.618792 (E_RNA)
where:
Base-Base interactions energy: -364.454
where: short stacking energy: -134.828
Base-Backbone interact. energy: 5.815
local terms energy: -141.979027
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -31.144
flat angles P-C4'-P energy: -23.048
tors. eta vs tors. theta energy: -31.946
Dist. restrs. and SS energy: 3.157 (S_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: 370
Temperature: 1.300000
Total energy: -478.113142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.113142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.217047 (E_RNA)
where:
Base-Base interactions energy: -354.393
where: short stacking energy: -135.254
Base-Backbone interact. energy: -0.386
local terms energy: -124.437155
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -34.039
Dist. restrs. and SS energy: 1.104 (S_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: 370
Temperature: 1.350000
Total energy: -496.068164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.213867 (E_RNA)
where:
Base-Base interactions energy: -374.332
where: short stacking energy: -138.928
Base-Backbone interact. energy: -0.173
local terms energy: -121.709313
where:
bonds (distance) C4'-P energy: -23.027
bonds (distance) P-C4' energy: -15.087
flat angles C4'-P-C4' energy: -28.103
flat angles P-C4'-P energy: -17.371
tors. eta vs tors. theta energy: -38.121
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: 1, replica: 2
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -587.156451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.156451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.546258 (E_RNA)
where:
Base-Base interactions energy: -426.537
where: short stacking energy: -162.588
Base-Backbone interact. energy: -0.029
local terms energy: -161.277194
where:
bonds (distance) C4'-P energy: -22.188
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -49.931
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -572.383259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.383259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.589500 (E_RNA)
where:
Base-Base interactions energy: -416.508
where: short stacking energy: -160.525
Base-Backbone interact. energy: -0.091
local terms energy: -156.219677
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -27.921
tors. eta vs tors. theta energy: -46.074
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -583.910439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.910439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.037782 (E_RNA)
where:
Base-Base interactions energy: -428.104
where: short stacking energy: -171.442
Base-Backbone interact. energy: -0.257
local terms energy: -155.676577
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -49.594
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: 7
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -559.894930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.894930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.009702 (E_RNA)
where:
Base-Base interactions energy: -410.311
where: short stacking energy: -163.804
Base-Backbone interact. energy: -0.003
local terms energy: -151.712784
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -32.351
flat angles C4'-P-C4' energy: -26.373
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -48.219
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -564.267686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.267686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.653645 (E_RNA)
where:
Base-Base interactions energy: -410.195
where: short stacking energy: -160.529
Base-Backbone interact. energy: -0.007
local terms energy: -154.823059
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -48.084
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -545.273517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.273517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.552766 (E_RNA)
where:
Base-Base interactions energy: -402.820
where: short stacking energy: -157.757
Base-Backbone interact. energy: -0.051
local terms energy: -142.682143
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -46.621
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: 7, replica: 4
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -539.369303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.369303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.488804 (E_RNA)
where:
Base-Base interactions energy: -403.387
where: short stacking energy: -157.453
Base-Backbone interact. energy: -0.488
local terms energy: -135.614598
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -23.700
flat angles C4'-P-C4' energy: -23.784
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -43.532
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: 8, replica: 9
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -486.365733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.365733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.306038 (E_RNA)
where:
Base-Base interactions energy: -360.934
where: short stacking energy: -139.440
Base-Backbone interact. energy: -0.467
local terms energy: -125.905088
where:
bonds (distance) C4'-P energy: -22.868
bonds (distance) P-C4' energy: -25.678
flat angles C4'-P-C4' energy: -24.747
flat angles P-C4'-P energy: -21.522
tors. eta vs tors. theta energy: -31.090
Dist. restrs. and SS energy: 0.940 (S_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: 371
Temperature: 1.300000
Total energy: -493.276876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.276876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.466039 (E_RNA)
where:
Base-Base interactions energy: -363.810
where: short stacking energy: -131.470
Base-Backbone interact. energy: 0.562
local terms energy: -130.217324
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -31.897
flat angles C4'-P-C4' energy: -25.045
flat angles P-C4'-P energy: -13.246
tors. eta vs tors. theta energy: -35.213
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -502.812845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.812845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.031919 (E_RNA)
where:
Base-Base interactions energy: -379.149
where: short stacking energy: -142.980
Base-Backbone interact. energy: -0.401
local terms energy: -123.482080
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -19.616
flat angles C4'-P-C4' energy: -24.211
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -36.641
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: 1, replica: 10
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -574.997860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.997860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.350976 (E_RNA)
where:
Base-Base interactions energy: -423.721
where: short stacking energy: -166.901
Base-Backbone interact. energy: -0.019
local terms energy: -151.732783
where:
bonds (distance) C4'-P energy: -26.370
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -34.692
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -47.474
Dist. restrs. and SS energy: 0.353 (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: 2
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -580.525529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.525529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.636313 (E_RNA)
where:
Base-Base interactions energy: -430.397
where: short stacking energy: -167.574
Base-Backbone interact. energy: -0.057
local terms energy: -150.322691
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.111 (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: 372
Temperature: 1.000000
Total energy: -575.463021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.463021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.619067 (E_RNA)
where:
Base-Base interactions energy: -419.007
where: short stacking energy: -166.508
Base-Backbone interact. energy: -0.004
local terms energy: -156.607668
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -29.378
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -26.005
tors. eta vs tors. theta energy: -47.013
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: 7
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -566.644547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.644547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.719209 (E_RNA)
where:
Base-Base interactions energy: -415.031
where: short stacking energy: -159.978
Base-Backbone interact. energy: -0.054
local terms energy: -152.452597
where:
bonds (distance) C4'-P energy: -26.484
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -44.898
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -559.987381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.987381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.472292 (E_RNA)
where:
Base-Base interactions energy: -407.715
where: short stacking energy: -163.658
Base-Backbone interact. energy: -0.016
local terms energy: -152.742090
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -33.427
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -50.990
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: 6, replica: 3
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -549.190296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.190296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.394013 (E_RNA)
where:
Base-Base interactions energy: -395.714
where: short stacking energy: -152.609
Base-Backbone interact. energy: -0.054
local terms energy: -153.625629
where:
bonds (distance) C4'-P energy: -31.195
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -44.506
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: 4
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -546.077574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.330522 (E_RNA)
where:
Base-Base interactions energy: -400.004
where: short stacking energy: -149.412
Base-Backbone interact. energy: -0.036
local terms energy: -146.290652
where:
bonds (distance) C4'-P energy: -21.377
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -46.710
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: 8, replica: 9
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -482.221595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.221595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.467973 (E_RNA)
where:
Base-Base interactions energy: -351.147
where: short stacking energy: -126.901
Base-Backbone interact. energy: -0.098
local terms energy: -131.223345
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -31.265
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: 1
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -510.797028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.797028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.227065 (E_RNA)
where:
Base-Base interactions energy: -377.305
where: short stacking energy: -146.820
Base-Backbone interact. energy: -0.005
local terms energy: -134.260373
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -23.355
flat angles P-C4'-P energy: -10.453
tors. eta vs tors. theta energy: -40.826
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -450.920674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.920674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.121476 (E_RNA)
where:
Base-Base interactions energy: -328.266
where: short stacking energy: -123.324
Base-Backbone interact. energy: -0.139
local terms energy: -124.716705
where:
bonds (distance) C4'-P energy: -19.946
bonds (distance) P-C4' energy: -20.426
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -38.842
Dist. restrs. and SS energy: 2.201 (S_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: 373
Temperature: 0.900000
Total energy: -586.117306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.117306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.199414 (E_RNA)
where:
Base-Base interactions energy: -430.599
where: short stacking energy: -166.460
Base-Backbone interact. energy: -0.235
local terms energy: -155.365062
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -21.319
tors. eta vs tors. theta energy: -48.404
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: 6
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -583.447492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.447492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.159220 (E_RNA)
where:
Base-Base interactions energy: -412.997
where: short stacking energy: -165.740
Base-Backbone interact. energy: -0.570
local terms energy: -170.592703
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -34.787
flat angles P-C4'-P energy: -27.136
tors. eta vs tors. theta energy: -48.849
Dist. restrs. and SS energy: 0.712 (S_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: 373
Temperature: 1.000000
Total energy: -573.241951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.241951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.383971 (E_RNA)
where:
Base-Base interactions energy: -416.678
where: short stacking energy: -166.238
Base-Backbone interact. energy: -0.310
local terms energy: -156.396424
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -45.077
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: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -565.593952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.593952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.774399 (E_RNA)
where:
Base-Base interactions energy: -412.380
where: short stacking energy: -163.806
Base-Backbone interact. energy: -0.003
local terms energy: -153.391164
where:
bonds (distance) C4'-P energy: -24.520
bonds (distance) P-C4' energy: -25.544
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -49.401
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: 5, replica: 7
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -558.630149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.630149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.434293 (E_RNA)
where:
Base-Base interactions energy: -412.595
where: short stacking energy: -164.580
Base-Backbone interact. energy: -0.037
local terms energy: -148.236889
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -24.996
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -546.933467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.933467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.448675 (E_RNA)
where:
Base-Base interactions energy: -406.104
where: short stacking energy: -158.606
Base-Backbone interact. energy: -0.005
local terms energy: -145.906561
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -21.887
flat angles C4'-P-C4' energy: -30.951
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -48.663
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.566 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -535.788175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.788175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.643377 (E_RNA)
where:
Base-Base interactions energy: -397.527
where: short stacking energy: -155.189
Base-Backbone interact. energy: 0.155
local terms energy: -139.271474
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -22.480
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -42.606
Dist. restrs. and SS energy: 0.855 (S_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: 373
Temperature: 1.250000
Total energy: -526.174117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.174117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.930981 (E_RNA)
where:
Base-Base interactions energy: -394.536
where: short stacking energy: -153.587
Base-Backbone interact. energy: -0.138
local terms energy: -135.522129
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -19.557
tors. eta vs tors. theta energy: -41.755
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -470.728621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.728621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.520147 (E_RNA)
where:
Base-Base interactions energy: -354.814
where: short stacking energy: -126.508
Base-Backbone interact. energy: -0.059
local terms energy: -116.647510
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -11.197
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -32.891
Dist. restrs. and SS energy: 0.792 (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: 5
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -472.002044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.002044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.867701 (E_RNA)
where:
Base-Base interactions energy: -347.074
where: short stacking energy: -132.519
Base-Backbone interact. energy: -0.670
local terms energy: -126.739844
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -10.075
tors. eta vs tors. theta energy: -38.739
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -586.729156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.729156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.294690 (E_RNA)
where:
Base-Base interactions energy: -416.651
where: short stacking energy: -170.897
Base-Backbone interact. energy: -0.041
local terms energy: -170.602580
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -51.500
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: 2, replica: 10
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -579.066018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.066018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.330976 (E_RNA)
where:
Base-Base interactions energy: -428.751
where: short stacking energy: -176.604
Base-Backbone interact. energy: -0.133
local terms energy: -150.446980
where:
bonds (distance) C4'-P energy: -25.158
bonds (distance) P-C4' energy: -22.921
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -49.190
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: 8
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -576.473827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.473827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.787051 (E_RNA)
where:
Base-Base interactions energy: -411.534
where: short stacking energy: -166.158
Base-Backbone interact. energy: -0.120
local terms energy: -165.132704
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -24.663
tors. eta vs tors. theta energy: -49.319
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: 2
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -580.518133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.518133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.925247 (E_RNA)
where:
Base-Base interactions energy: -422.615
where: short stacking energy: -170.004
Base-Backbone interact. energy: -0.083
local terms energy: -158.227407
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -23.162
tors. eta vs tors. theta energy: -48.852
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: 3
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -554.926224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.926224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.997375 (E_RNA)
where:
Base-Base interactions energy: -408.806
where: short stacking energy: -162.399
Base-Backbone interact. energy: -0.003
local terms energy: -146.188580
where:
bonds (distance) C4'-P energy: -26.479
bonds (distance) P-C4' energy: -19.348
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -47.731
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: 7
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -546.885825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.885825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.487839 (E_RNA)
where:
Base-Base interactions energy: -406.892
where: short stacking energy: -159.141
Base-Backbone interact. energy: -0.111
local terms energy: -140.925286
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -22.230
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -544.565346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.565346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.960634 (E_RNA)
where:
Base-Base interactions energy: -404.654
where: short stacking energy: -159.518
Base-Backbone interact. energy: -0.005
local terms energy: -142.224614
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -49.769
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -526.638866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.838482 (E_RNA)
where:
Base-Base interactions energy: -392.546
where: short stacking energy: -150.692
Base-Backbone interact. energy: -0.027
local terms energy: -136.355662
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -23.062
flat angles P-C4'-P energy: -17.143
tors. eta vs tors. theta energy: -42.835
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -489.831654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.831654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.069774 (E_RNA)
where:
Base-Base interactions energy: -353.972
where: short stacking energy: -128.518
Base-Backbone interact. energy: -0.685
local terms energy: -138.412737
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -35.886
Dist. restrs. and SS energy: 3.238 (S_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: 374
Temperature: 1.350000
Total energy: -437.277597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.277597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.614545 (E_RNA)
where:
Base-Base interactions energy: -335.710
where: short stacking energy: -128.361
Base-Backbone interact. energy: 5.108
local terms energy: -108.011570
where:
bonds (distance) C4'-P energy: -27.988
bonds (distance) P-C4' energy: -18.668
flat angles C4'-P-C4' energy: -21.312
flat angles P-C4'-P energy: -9.139
tors. eta vs tors. theta energy: -30.905
Dist. restrs. and SS energy: 1.337 (S_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: 375
Temperature: 0.900000
Total energy: -585.963400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.963400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.305470 (E_RNA)
where:
Base-Base interactions energy: -422.485
where: short stacking energy: -172.534
Base-Backbone interact. energy: 0.208
local terms energy: -164.028514
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -33.804
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -49.536
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: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -581.385862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.385862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.739710 (E_RNA)
where:
Base-Base interactions energy: -423.126
where: short stacking energy: -169.499
Base-Backbone interact. energy: -0.104
local terms energy: -158.510130
where:
bonds (distance) C4'-P energy: -30.704
bonds (distance) P-C4' energy: -29.606
flat angles C4'-P-C4' energy: -25.120
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -49.633
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: 3, replica: 10
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -577.014714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.014714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.145547 (E_RNA)
where:
Base-Base interactions energy: -413.747
where: short stacking energy: -167.205
Base-Backbone interact. energy: -0.002
local terms energy: -164.337645
where:
bonds (distance) C4'-P energy: -23.588
bonds (distance) P-C4' energy: -32.145
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -51.856
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -576.658831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.658831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.994183 (E_RNA)
where:
Base-Base interactions energy: -427.408
where: short stacking energy: -160.960
Base-Backbone interact. energy: -0.002
local terms energy: -150.493228
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -18.800
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -22.621
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -563.917138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.917138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.191526 (E_RNA)
where:
Base-Base interactions energy: -406.468
where: short stacking energy: -159.132
Base-Backbone interact. energy: -0.002
local terms energy: -157.721428
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -27.802
tors. eta vs tors. theta energy: -48.014
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: 375
Temperature: 1.150000
Total energy: -549.992555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.992555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.134348 (E_RNA)
where:
Base-Base interactions energy: -406.141
where: short stacking energy: -152.735
Base-Backbone interact. energy: -1.033
local terms energy: -142.959836
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -23.521
flat angles C4'-P-C4' energy: -29.891
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -537.739258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.739258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.468137 (E_RNA)
where:
Base-Base interactions energy: -408.550
where: short stacking energy: -158.317
Base-Backbone interact. energy: -0.069
local terms energy: -129.848711
where:
bonds (distance) C4'-P energy: -22.370
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -27.155
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -43.837
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: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -505.017340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.706321 (E_RNA)
where:
Base-Base interactions energy: -371.832
where: short stacking energy: -147.221
Base-Backbone interact. energy: -0.312
local terms energy: -137.378733
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -20.882
tors. eta vs tors. theta energy: -41.435
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -508.524653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.524653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.055622 (E_RNA)
where:
Base-Base interactions energy: -379.746
where: short stacking energy: -136.820
Base-Backbone interact. energy: -0.351
local terms energy: -129.355145
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -25.875
flat angles P-C4'-P energy: -16.806
tors. eta vs tors. theta energy: -35.625
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -447.886558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.886558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.227877 (E_RNA)
where:
Base-Base interactions energy: -336.994
where: short stacking energy: -121.356
Base-Backbone interact. energy: 0.611
local terms energy: -112.844283
where:
bonds (distance) C4'-P energy: -16.942
bonds (distance) P-C4' energy: -22.078
flat angles C4'-P-C4' energy: -27.426
flat angles P-C4'-P energy: -17.378
tors. eta vs tors. theta energy: -29.021
Dist. restrs. and SS energy: 1.341 (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: 8
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -591.433717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.433717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.511066 (E_RNA)
where:
Base-Base interactions energy: -428.583
where: short stacking energy: -165.383
Base-Backbone interact. energy: -0.094
local terms energy: -162.833765
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -51.500
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: 2, replica: 6
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -578.449552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.449552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.946232 (E_RNA)
where:
Base-Base interactions energy: -417.353
where: short stacking energy: -166.106
Base-Backbone interact. energy: -0.001
local terms energy: -161.592068
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -34.366
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -47.034
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: 3, replica: 2
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -581.783718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.783718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.615537 (E_RNA)
where:
Base-Base interactions energy: -421.546
where: short stacking energy: -168.208
Base-Backbone interact. energy: -0.128
local terms energy: -160.941215
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -35.085
flat angles P-C4'-P energy: -25.066
tors. eta vs tors. theta energy: -51.468
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: 4, replica: 10
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -559.433801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.433801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.665371 (E_RNA)
where:
Base-Base interactions energy: -401.726
where: short stacking energy: -154.376
Base-Backbone interact. energy: -0.103
local terms energy: -157.836189
where:
bonds (distance) C4'-P energy: -28.531
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -44.557
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: 5, replica: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -558.591898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.591898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.930743 (E_RNA)
where:
Base-Base interactions energy: -411.109
where: short stacking energy: -156.057
Base-Backbone interact. energy: -0.002
local terms energy: -147.819939
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -46.037
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: 6, replica: 4
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -549.103553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.103553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.479402 (E_RNA)
where:
Base-Base interactions energy: -396.746
where: short stacking energy: -157.972
Base-Backbone interact. energy: -0.089
local terms energy: -152.644277
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -23.857
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -51.157
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: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -524.773501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.773501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.904780 (E_RNA)
where:
Base-Base interactions energy: -386.916
where: short stacking energy: -154.021
Base-Backbone interact. energy: -0.020
local terms energy: -137.969248
where:
bonds (distance) C4'-P energy: -21.045
bonds (distance) P-C4' energy: -26.372
flat angles C4'-P-C4' energy: -25.917
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -42.859
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: 7
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -535.765530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.956040 (E_RNA)
where:
Base-Base interactions energy: -388.901
where: short stacking energy: -151.404
Base-Backbone interact. energy: -0.379
local terms energy: -146.675891
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -42.900
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: 1
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -509.156769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.670007 (E_RNA)
where:
Base-Base interactions energy: -377.244
where: short stacking energy: -139.701
Base-Backbone interact. energy: -0.133
local terms energy: -133.031430
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -28.181
flat angles P-C4'-P energy: -11.300
tors. eta vs tors. theta energy: -39.572
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -441.870930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.870930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.417140 (E_RNA)
where:
Base-Base interactions energy: -333.378
where: short stacking energy: -124.576
Base-Backbone interact. energy: -0.080
local terms energy: -110.958290
where:
bonds (distance) C4'-P energy: -20.569
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -27.803
Dist. restrs. and SS energy: 2.546 (S_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: 377
Temperature: 0.900000
Total energy: -582.100957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.100957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.183272 (E_RNA)
where:
Base-Base interactions energy: -424.983
where: short stacking energy: -166.801
Base-Backbone interact. energy: -0.072
local terms energy: -157.756934
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -33.173
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -48.440
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -581.809576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.809576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.869735 (E_RNA)
where:
Base-Base interactions energy: -429.207
where: short stacking energy: -169.015
Base-Backbone interact. energy: -0.003
local terms energy: -152.659743
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -28.975
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -45.571
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: 6
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -565.950771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.950771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.133967 (E_RNA)
where:
Base-Base interactions energy: -423.856
where: short stacking energy: -167.426
Base-Backbone interact. energy: -0.001
local terms energy: -142.277215
where:
bonds (distance) C4'-P energy: -19.376
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -22.169
tors. eta vs tors. theta energy: -47.614
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: 3
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -561.586238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.586238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.806433 (E_RNA)
where:
Base-Base interactions energy: -418.457
where: short stacking energy: -166.502
Base-Backbone interact. energy: -0.005
local terms energy: -143.344729
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -29.302
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -44.912
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: 10
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -544.713765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.713765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.413247 (E_RNA)
where:
Base-Base interactions energy: -399.013
where: short stacking energy: -149.764
Base-Backbone interact. energy: -0.024
local terms energy: -146.376994
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -22.560
tors. eta vs tors. theta energy: -44.630
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: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -541.836447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.836447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.215492 (E_RNA)
where:
Base-Base interactions energy: -403.065
where: short stacking energy: -152.043
Base-Backbone interact. energy: -0.244
local terms energy: -138.906547
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -25.387
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -42.574
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: 7, replica: 4
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -544.536028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.536028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.807869 (E_RNA)
where:
Base-Base interactions energy: -406.867
where: short stacking energy: -156.863
Base-Backbone interact. energy: -0.111
local terms energy: -137.829920
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -28.521
flat angles C4'-P-C4' energy: -26.929
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -41.697
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -527.282780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.282780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.806429 (E_RNA)
where:
Base-Base interactions energy: -388.740
where: short stacking energy: -149.056
Base-Backbone interact. energy: -0.299
local terms energy: -138.802065
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -23.179
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -44.421
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -519.408994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.408994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.810361 (E_RNA)
where:
Base-Base interactions energy: -382.756
where: short stacking energy: -146.528
Base-Backbone interact. energy: -0.064
local terms energy: -136.989917
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -27.779
flat angles P-C4'-P energy: -16.688
tors. eta vs tors. theta energy: -44.092
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: 10, replica: 9
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -458.246885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.246885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.247704 (E_RNA)
where:
Base-Base interactions energy: -344.275
where: short stacking energy: -129.193
Base-Backbone interact. energy: -0.149
local terms energy: -114.823891
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -14.818
tors. eta vs tors. theta energy: -27.870
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -579.146642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.146642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.213898 (E_RNA)
where:
Base-Base interactions energy: -414.213
where: short stacking energy: -159.084
Base-Backbone interact. energy: -0.001
local terms energy: -164.999781
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -24.752
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -27.245
tors. eta vs tors. theta energy: -48.203
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: 2
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -581.937072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.937072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.347379 (E_RNA)
where:
Base-Base interactions energy: -414.519
where: short stacking energy: -163.131
Base-Backbone interact. energy: -0.014
local terms energy: -167.814794
where:
bonds (distance) C4'-P energy: -32.078
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -36.127
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -46.786
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: 3, replica: 6
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -569.938829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.938829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.283845 (E_RNA)
where:
Base-Base interactions energy: -412.955
where: short stacking energy: -165.000
Base-Backbone interact. energy: -0.280
local terms energy: -157.048733
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -48.730
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: 4, replica: 3
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -564.691569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.691569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.816805 (E_RNA)
where:
Base-Base interactions energy: -413.755
where: short stacking energy: -165.922
Base-Backbone interact. energy: -0.046
local terms energy: -151.016136
where:
bonds (distance) C4'-P energy: -28.521
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -28.495
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -44.711
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: 5
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -558.139451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.314923 (E_RNA)
where:
Base-Base interactions energy: -408.292
where: short stacking energy: -158.237
Base-Backbone interact. energy: -0.016
local terms energy: -151.025791
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -43.535
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -532.097469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.097469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.444728 (E_RNA)
where:
Base-Base interactions energy: -391.335
where: short stacking energy: -148.922
Base-Backbone interact. energy: 0.517
local terms energy: -141.626133
where:
bonds (distance) C4'-P energy: -19.674
bonds (distance) P-C4' energy: -31.612
flat angles C4'-P-C4' energy: -25.071
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -44.736
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: 7, replica: 4
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -559.030447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.030447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.370507 (E_RNA)
where:
Base-Base interactions energy: -410.060
where: short stacking energy: -161.047
Base-Backbone interact. energy: -0.176
local terms energy: -149.134053
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -19.943
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -49.604
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: 378
Temperature: 1.250000
Total energy: -519.899197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.899197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.995178 (E_RNA)
where:
Base-Base interactions energy: -374.181
where: short stacking energy: -142.009
Base-Backbone interact. energy: -0.298
local terms energy: -145.516747
where:
bonds (distance) C4'-P energy: -19.892
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -40.141
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: 9, replica: 7
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -513.948306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.948306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.140519 (E_RNA)
where:
Base-Base interactions energy: -383.558
where: short stacking energy: -148.301
Base-Backbone interact. energy: 0.223
local terms energy: -130.804937
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -15.522
tors. eta vs tors. theta energy: -42.418
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: 9
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -453.675879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.675879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.509454 (E_RNA)
where:
Base-Base interactions energy: -339.081
where: short stacking energy: -118.994
Base-Backbone interact. energy: 1.589
local terms energy: -117.017019
where:
bonds (distance) C4'-P energy: -20.588
bonds (distance) P-C4' energy: -17.351
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -32.992
Dist. restrs. and SS energy: 0.834 (S_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: -584.532746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.532746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.701143 (E_RNA)
where:
Base-Base interactions energy: -423.126
where: short stacking energy: -168.121
Base-Backbone interact. energy: -0.046
local terms energy: -161.529347
where:
bonds (distance) C4'-P energy: -30.322
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -26.349
tors. eta vs tors. theta energy: -46.077
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: 6
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -578.043890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.043890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.515135 (E_RNA)
where:
Base-Base interactions energy: -413.374
where: short stacking energy: -160.932
Base-Backbone interact. energy: -0.003
local terms energy: -165.138402
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -34.569
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -48.066
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: 3, replica: 2
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -571.435081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.435081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.560933 (E_RNA)
where:
Base-Base interactions energy: -416.690
where: short stacking energy: -163.592
Base-Backbone interact. energy: -0.325
local terms energy: -154.545628
where:
bonds (distance) C4'-P energy: -24.699
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: -48.475
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: 379
Temperature: 1.050000
Total energy: -553.318132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.318132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.456934 (E_RNA)
where:
Base-Base interactions energy: -403.421
where: short stacking energy: -159.185
Base-Backbone interact. energy: -0.241
local terms energy: -149.794958
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -43.010
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: 3
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -565.597391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.597391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.759818 (E_RNA)
where:
Base-Base interactions energy: -407.377
where: short stacking energy: -160.903
Base-Backbone interact. energy: -0.001
local terms energy: -158.382165
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -48.935
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: 4
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -550.645810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.645810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.847339 (E_RNA)
where:
Base-Base interactions energy: -401.767
where: short stacking energy: -154.460
Base-Backbone interact. energy: -0.005
local terms energy: -149.075042
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -25.703
tors. eta vs tors. theta energy: -42.608
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: 10
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -542.327441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.327441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.374490 (E_RNA)
where:
Base-Base interactions energy: -404.331
where: short stacking energy: -158.770
Base-Backbone interact. energy: -0.002
local terms energy: -138.041292
where:
bonds (distance) C4'-P energy: -22.186
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -31.283
flat angles P-C4'-P energy: -18.049
tors. eta vs tors. theta energy: -45.045
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: 8, replica: 7
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -527.135617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.135617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.812321 (E_RNA)
where:
Base-Base interactions energy: -393.204
where: short stacking energy: -148.146
Base-Backbone interact. energy: -0.050
local terms energy: -134.558576
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -19.934
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -46.197
Dist. restrs. and SS energy: 0.677 (S_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: 379
Temperature: 1.300000
Total energy: -508.483577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.483577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.834528 (E_RNA)
where:
Base-Base interactions energy: -378.027
where: short stacking energy: -139.742
Base-Backbone interact. energy: -0.032
local terms energy: -133.013083
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -21.913
flat angles C4'-P-C4' energy: -26.094
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -42.547
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -433.083069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.083069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.130078 (E_RNA)
where:
Base-Base interactions energy: -326.623
where: short stacking energy: -126.319
Base-Backbone interact. energy: -0.489
local terms energy: -108.018424
where:
bonds (distance) C4'-P energy: -20.186
bonds (distance) P-C4' energy: -24.763
flat angles C4'-P-C4' energy: -17.459
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -32.510
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -599.030289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.030289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.195880 (E_RNA)
where:
Base-Base interactions energy: -427.734
where: short stacking energy: -169.685
Base-Backbone interact. energy: -0.038
local terms energy: -171.423842
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -32.418
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -50.832
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: 8
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -579.871166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.871166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.204430 (E_RNA)
where:
Base-Base interactions energy: -415.726
where: short stacking energy: -165.848
Base-Backbone interact. energy: -0.289
local terms energy: -165.856930
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -48.512
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -544.058573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.058573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.187809 (E_RNA)
where:
Base-Base interactions energy: -405.790
where: short stacking energy: -154.990
Base-Backbone interact. energy: -0.170
local terms energy: -138.227288
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -23.706
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -41.599
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: 2
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -567.017955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.017955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.528539 (E_RNA)
where:
Base-Base interactions energy: -410.645
where: short stacking energy: -158.909
Base-Backbone interact. energy: -0.029
local terms energy: -156.854809
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -26.108
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -49.535
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: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -556.744308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.176094 (E_RNA)
where:
Base-Base interactions energy: -406.299
where: short stacking energy: -153.439
Base-Backbone interact. energy: -0.007
local terms energy: -150.870378
where:
bonds (distance) C4'-P energy: -26.816
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -45.753
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: 6, replica: 4
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -537.956843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.956843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.236847 (E_RNA)
where:
Base-Base interactions energy: -403.947
where: short stacking energy: -163.326
Base-Backbone interact. energy: -0.007
local terms energy: -134.326678
where:
bonds (distance) C4'-P energy: -17.456
bonds (distance) P-C4' energy: -22.028
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -48.465
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -535.753439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.753439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.411459 (E_RNA)
where:
Base-Base interactions energy: -389.468
where: short stacking energy: -147.986
Base-Backbone interact. energy: -0.001
local terms energy: -146.942329
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -42.689
Dist. restrs. and SS energy: 0.658 (S_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: 380
Temperature: 1.250000
Total energy: -540.494808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.494808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.831735 (E_RNA)
where:
Base-Base interactions energy: -394.772
where: short stacking energy: -155.829
Base-Backbone interact. energy: -0.591
local terms energy: -145.469017
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -26.518
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -45.386
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: 9, replica: 1
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -508.670618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.670618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.965292 (E_RNA)
where:
Base-Base interactions energy: -394.190
where: short stacking energy: -147.383
Base-Backbone interact. energy: -0.341
local terms energy: -115.342784
where:
bonds (distance) C4'-P energy: -10.657
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -24.077
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -40.059
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -447.183619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.209475 (E_RNA)
where:
Base-Base interactions energy: -340.351
where: short stacking energy: -126.488
Base-Backbone interact. energy: -0.024
local terms energy: -107.835061
where:
bonds (distance) C4'-P energy: -15.331
bonds (distance) P-C4' energy: -18.844
flat angles C4'-P-C4' energy: -23.422
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -28.874
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -591.863258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.118753 (E_RNA)
where:
Base-Base interactions energy: -423.938
where: short stacking energy: -171.583
Base-Backbone interact. energy: -0.000
local terms energy: -168.812126
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -25.797
tors. eta vs tors. theta energy: -52.510
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -569.643254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.643254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.046779 (E_RNA)
where:
Base-Base interactions energy: -413.978
where: short stacking energy: -164.009
Base-Backbone interact. energy: -0.213
local terms energy: -155.856610
where:
bonds (distance) C4'-P energy: -23.378
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -28.595
flat angles P-C4'-P energy: -27.271
tors. eta vs tors. theta energy: -46.159
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: 5
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -555.611449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.611449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.905689 (E_RNA)
where:
Base-Base interactions energy: -405.543
where: short stacking energy: -157.368
Base-Backbone interact. energy: -0.010
local terms energy: -150.352709
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -26.745
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -41.122
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: 3
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -567.942353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.942353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.016116 (E_RNA)
where:
Base-Base interactions energy: -417.364
where: short stacking energy: -162.313
Base-Backbone interact. energy: -0.005
local terms energy: -150.647549
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -22.665
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -47.685
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -560.403769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.403769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.577831 (E_RNA)
where:
Base-Base interactions energy: -402.982
where: short stacking energy: -153.946
Base-Backbone interact. energy: -0.003
local terms energy: -157.592845
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -34.022
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -46.066
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: 7
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -544.895439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.895439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.148846 (E_RNA)
where:
Base-Base interactions energy: -398.206
where: short stacking energy: -149.867
Base-Backbone interact. energy: 1.510
local terms energy: -148.452691
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -22.877
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -48.254
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: 4
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -543.664841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.664841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.872112 (E_RNA)
where:
Base-Base interactions energy: -400.079
where: short stacking energy: -160.312
Base-Backbone interact. energy: -0.105
local terms energy: -144.418830
where:
bonds (distance) C4'-P energy: -22.670
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -47.445
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -532.947490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.947490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.749851 (E_RNA)
where:
Base-Base interactions energy: -385.895
where: short stacking energy: -149.253
Base-Backbone interact. energy: -0.468
local terms energy: -147.386255
where:
bonds (distance) C4'-P energy: -20.742
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -43.370
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: 9, replica: 10
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -528.043004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.043004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.796372 (E_RNA)
where:
Base-Base interactions energy: -391.458
where: short stacking energy: -150.552
Base-Backbone interact. energy: -0.002
local terms energy: -137.336718
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -23.929
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -45.248
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: 10, replica: 9
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -433.697021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.697021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.224934 (E_RNA)
where:
Base-Base interactions energy: -308.424
where: short stacking energy: -117.008
Base-Backbone interact. energy: -0.784
local terms energy: -127.017178
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -18.708
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -33.831
Dist. restrs. and SS energy: 2.528 (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: 8
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -589.882256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.882256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.949023 (E_RNA)
where:
Base-Base interactions energy: -425.033
where: short stacking energy: -165.474
Base-Backbone interact. energy: -0.008
local terms energy: -164.908128
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -35.041
flat angles P-C4'-P energy: -26.408
tors. eta vs tors. theta energy: -49.512
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: 6
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -582.788328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.788328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.061725 (E_RNA)
where:
Base-Base interactions energy: -423.572
where: short stacking energy: -164.393
Base-Backbone interact. energy: -0.049
local terms energy: -160.559890
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -33.415
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -51.261
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -577.288496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.288496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.343534 (E_RNA)
where:
Base-Base interactions energy: -422.313
where: short stacking energy: -167.699
Base-Backbone interact. energy: -0.002
local terms energy: -155.028375
where:
bonds (distance) C4'-P energy: -23.925
bonds (distance) P-C4' energy: -29.272
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -47.592
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: 4, replica: 5
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -539.499311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.499311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.903943 (E_RNA)
where:
Base-Base interactions energy: -395.844
where: short stacking energy: -157.669
Base-Backbone interact. energy: -0.056
local terms energy: -146.003476
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -24.079
tors. eta vs tors. theta energy: -43.225
Dist. restrs. and SS energy: 2.405 (S_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: 382
Temperature: 1.100000
Total energy: -560.880407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.880407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.048502 (E_RNA)
where:
Base-Base interactions energy: -413.109
where: short stacking energy: -163.689
Base-Backbone interact. energy: -0.050
local terms energy: -147.889470
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -23.632
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -48.297
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: 2
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -557.447122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.447122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.545668 (E_RNA)
where:
Base-Base interactions energy: -406.760
where: short stacking energy: -157.163
Base-Backbone interact. energy: -0.002
local terms energy: -151.897028
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -47.366
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -518.703588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.021802 (E_RNA)
where:
Base-Base interactions energy: -388.220
where: short stacking energy: -147.017
Base-Backbone interact. energy: -0.485
local terms energy: -130.317393
where:
bonds (distance) C4'-P energy: -17.970
bonds (distance) P-C4' energy: -18.101
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -23.919
tors. eta vs tors. theta energy: -42.146
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: 4
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -530.211171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.211171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.483399 (E_RNA)
where:
Base-Base interactions energy: -395.586
where: short stacking energy: -151.395
Base-Backbone interact. energy: -0.033
local terms energy: -137.121824
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -28.973
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -42.507
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -525.531088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.531088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.994443 (E_RNA)
where:
Base-Base interactions energy: -393.529
where: short stacking energy: -148.894
Base-Backbone interact. energy: -0.012
local terms energy: -132.454009
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -25.730
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -44.939
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: 9
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -442.243374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.243374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.684807 (E_RNA)
where:
Base-Base interactions energy: -328.872
where: short stacking energy: -130.628
Base-Backbone interact. energy: -0.065
local terms energy: -116.747683
where:
bonds (distance) C4'-P energy: -14.210
bonds (distance) P-C4' energy: -22.113
flat angles C4'-P-C4' energy: -25.935
flat angles P-C4'-P energy: -16.171
tors. eta vs tors. theta energy: -38.319
Dist. restrs. and SS energy: 3.441 (S_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: 383
Temperature: 0.900000
Total energy: -593.936015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.936015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.990531 (E_RNA)
where:
Base-Base interactions energy: -430.712
where: short stacking energy: -172.482
Base-Backbone interact. energy: -0.005
local terms energy: -163.273173
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -29.920
flat angles P-C4'-P energy: -29.199
tors. eta vs tors. theta energy: -49.993
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: 3
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -578.901100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.901100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.075709 (E_RNA)
where:
Base-Base interactions energy: -413.680
where: short stacking energy: -160.136
Base-Backbone interact. energy: -0.011
local terms energy: -165.417126
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -34.353
flat angles P-C4'-P energy: -24.453
tors. eta vs tors. theta energy: -46.947
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -569.621408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.621408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.854317 (E_RNA)
where:
Base-Base interactions energy: -414.184
where: short stacking energy: -164.897
Base-Backbone interact. energy: -0.043
local terms energy: -155.721916
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -568.353199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.353199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.525384 (E_RNA)
where:
Base-Base interactions energy: -417.799
where: short stacking energy: -169.350
Base-Backbone interact. energy: -0.001
local terms energy: -150.875155
where:
bonds (distance) C4'-P energy: -23.094
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -49.439
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -550.349022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.349022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.432989 (E_RNA)
where:
Base-Base interactions energy: -401.087
where: short stacking energy: -153.444
Base-Backbone interact. energy: -0.004
local terms energy: -149.342794
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -25.053
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -555.719302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.719302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.860926 (E_RNA)
where:
Base-Base interactions energy: -409.801
where: short stacking energy: -159.053
Base-Backbone interact. energy: -0.002
local terms energy: -146.057508
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -47.741
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -525.560643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.560643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.152600 (E_RNA)
where:
Base-Base interactions energy: -395.685
where: short stacking energy: -149.968
Base-Backbone interact. energy: -0.075
local terms energy: -130.916720
where:
bonds (distance) C4'-P energy: -21.074
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -21.842
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -44.218
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -522.685313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.685313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.826868 (E_RNA)
where:
Base-Base interactions energy: -392.828
where: short stacking energy: -154.745
Base-Backbone interact. energy: -0.005
local terms energy: -129.994526
where:
bonds (distance) C4'-P energy: -16.868
bonds (distance) P-C4' energy: -23.111
flat angles C4'-P-C4' energy: -27.253
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -44.768
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: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -517.772972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.772972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.136922 (E_RNA)
where:
Base-Base interactions energy: -378.874
where: short stacking energy: -145.745
Base-Backbone interact. energy: -0.008
local terms energy: -140.448249
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -18.912
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -42.694
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -442.977296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.977296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.881888 (E_RNA)
where:
Base-Base interactions energy: -326.159
where: short stacking energy: -115.377
Base-Backbone interact. energy: -0.019
local terms energy: -118.995038
where:
bonds (distance) C4'-P energy: -29.328
bonds (distance) P-C4' energy: -15.384
flat angles C4'-P-C4' energy: -23.219
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -34.480
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -589.960484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.537384 (E_RNA)
where:
Base-Base interactions energy: -423.652
where: short stacking energy: -168.354
Base-Backbone interact. energy: -0.300
local terms energy: -166.585257
where:
bonds (distance) C4'-P energy: -31.861
bonds (distance) P-C4' energy: -26.957
flat angles C4'-P-C4' energy: -34.379
flat angles P-C4'-P energy: -28.425
tors. eta vs tors. theta energy: -44.963
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: 2, replica: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -571.722684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.722684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.385966 (E_RNA)
where:
Base-Base interactions energy: -418.649
where: short stacking energy: -166.093
Base-Backbone interact. energy: -0.158
local terms energy: -155.125629
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -49.254
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -576.612269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.612269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.992337 (E_RNA)
where:
Base-Base interactions energy: -416.342
where: short stacking energy: -162.048
Base-Backbone interact. energy: -0.010
local terms energy: -161.741624
where:
bonds (distance) C4'-P energy: -30.682
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -49.065
Dist. restrs. and SS energy: 0.380 (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: 7
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -562.963799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.963799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.431789 (E_RNA)
where:
Base-Base interactions energy: -410.583
where: short stacking energy: -161.857
Base-Backbone interact. energy: -0.200
local terms energy: -152.648506
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -24.220
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -46.345
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: 5, replica: 2
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -549.026638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.026638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.357634 (E_RNA)
where:
Base-Base interactions energy: -406.027
where: short stacking energy: -153.069
Base-Backbone interact. energy: -0.000
local terms energy: -143.329713
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -23.539
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -47.204
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: 6, replica: 5
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -559.087694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.087694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.567218 (E_RNA)
where:
Base-Base interactions energy: -404.186
where: short stacking energy: -162.265
Base-Backbone interact. energy: -0.623
local terms energy: -154.757824
where:
bonds (distance) C4'-P energy: -25.630
bonds (distance) P-C4' energy: -27.092
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -47.340
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: 1
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -513.956775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.956775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.216847 (E_RNA)
where:
Base-Base interactions energy: -376.670
where: short stacking energy: -148.734
Base-Backbone interact. energy: -0.146
local terms energy: -137.400358
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -26.515
flat angles P-C4'-P energy: -14.601
tors. eta vs tors. theta energy: -42.843
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: 10
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -527.758135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.758135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.910535 (E_RNA)
where:
Base-Base interactions energy: -396.368
where: short stacking energy: -150.373
Base-Backbone interact. energy: -0.353
local terms energy: -131.189577
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -22.308
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -43.828
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -524.924398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.924398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.014285 (E_RNA)
where:
Base-Base interactions energy: -391.951
where: short stacking energy: -149.646
Base-Backbone interact. energy: -0.007
local terms energy: -133.055966
where:
bonds (distance) C4'-P energy: -18.133
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -15.704
tors. eta vs tors. theta energy: -41.709
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -421.604261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.604261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.637776 (E_RNA)
where:
Base-Base interactions energy: -305.094
where: short stacking energy: -110.453
Base-Backbone interact. energy: 2.864
local terms energy: -121.407814
where:
bonds (distance) C4'-P energy: -14.741
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -15.978
tors. eta vs tors. theta energy: -29.297
Dist. restrs. and SS energy: 2.034 (S_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: 385
Temperature: 0.900000
Total energy: -588.500549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.500549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.765249 (E_RNA)
where:
Base-Base interactions energy: -433.606
where: short stacking energy: -173.427
Base-Backbone interact. energy: -0.043
local terms energy: -155.116115
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -51.517
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: 6
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -589.314399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.314399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.534692 (E_RNA)
where:
Base-Base interactions energy: -422.651
where: short stacking energy: -168.596
Base-Backbone interact. energy: -0.003
local terms energy: -167.278411
where:
bonds (distance) C4'-P energy: -24.288
bonds (distance) P-C4' energy: -33.039
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -52.102
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -570.829265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.829265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.987565 (E_RNA)
where:
Base-Base interactions energy: -414.524
where: short stacking energy: -165.095
Base-Backbone interact. energy: -0.003
local terms energy: -156.472333
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -29.026
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -48.682
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -567.035609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.035609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.212668 (E_RNA)
where:
Base-Base interactions energy: -420.983
where: short stacking energy: -166.862
Base-Backbone interact. energy: -0.269
local terms energy: -146.078137
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -47.863
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -546.649653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.649653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.900511 (E_RNA)
where:
Base-Base interactions energy: -398.863
where: short stacking energy: -153.385
Base-Backbone interact. energy: -0.116
local terms energy: -147.921062
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -32.431
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -41.526
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: 5
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -545.179787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.179787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.483533 (E_RNA)
where:
Base-Base interactions energy: -402.098
where: short stacking energy: -161.764
Base-Backbone interact. energy: -0.001
local terms energy: -143.384286
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -19.681
tors. eta vs tors. theta energy: -46.079
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: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -529.164053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.164053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.601265 (E_RNA)
where:
Base-Base interactions energy: -395.872
where: short stacking energy: -153.962
Base-Backbone interact. energy: 3.435
local terms energy: -137.164425
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -25.358
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -14.950
tors. eta vs tors. theta energy: -43.105
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: 4
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -521.169368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.169368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.584286 (E_RNA)
where:
Base-Base interactions energy: -385.081
where: short stacking energy: -158.202
Base-Backbone interact. energy: -0.008
local terms energy: -136.495825
where:
bonds (distance) C4'-P energy: -24.560
bonds (distance) P-C4' energy: -18.925
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -44.579
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: 9, replica: 10
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -511.069084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.069084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.303094 (E_RNA)
where:
Base-Base interactions energy: -378.300
where: short stacking energy: -147.847
Base-Backbone interact. energy: -0.077
local terms energy: -132.925953
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -40.668
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: 385
Temperature: 1.350000
Total energy: -422.485153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.485153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.839802 (E_RNA)
where:
Base-Base interactions energy: -309.706
where: short stacking energy: -117.767
Base-Backbone interact. energy: -0.026
local terms energy: -115.108018
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -26.924
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -13.606
tors. eta vs tors. theta energy: -32.327
Dist. restrs. and SS energy: 2.355 (S_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: 386
Temperature: 0.900000
Total energy: -598.023762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.023762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.202810 (E_RNA)
where:
Base-Base interactions energy: -428.243
where: short stacking energy: -168.874
Base-Backbone interact. energy: -0.134
local terms energy: -169.825511
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -49.031
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: 6
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -583.871889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.178663 (E_RNA)
where:
Base-Base interactions energy: -414.321
where: short stacking energy: -165.538
Base-Backbone interact. energy: -0.015
local terms energy: -170.122975
where:
bonds (distance) C4'-P energy: -31.049
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -25.277
tors. eta vs tors. theta energy: -46.898
Dist. restrs. and SS energy: 0.307 (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: 7
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -582.517980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.517980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.710139 (E_RNA)
where:
Base-Base interactions energy: -425.271
where: short stacking energy: -169.113
Base-Backbone interact. energy: -0.002
local terms energy: -157.436584
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -51.130
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: 3
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -568.921144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.921144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.489864 (E_RNA)
where:
Base-Base interactions energy: -410.431
where: short stacking energy: -159.717
Base-Backbone interact. energy: -0.413
local terms energy: -158.646418
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -45.842
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: 2
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -556.954405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.954405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.117236 (E_RNA)
where:
Base-Base interactions energy: -407.307
where: short stacking energy: -157.089
Base-Backbone interact. energy: -0.004
local terms energy: -149.805714
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -26.117
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -44.634
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: 6, replica: 5
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -542.646336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.646336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.093860 (E_RNA)
where:
Base-Base interactions energy: -409.020
where: short stacking energy: -167.483
Base-Backbone interact. energy: -0.291
local terms energy: -133.883686
where:
bonds (distance) C4'-P energy: -9.235
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -33.475
flat angles P-C4'-P energy: -21.759
tors. eta vs tors. theta energy: -45.859
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -535.057838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.057838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.452731 (E_RNA)
where:
Base-Base interactions energy: -394.821
where: short stacking energy: -140.374
Base-Backbone interact. energy: -0.158
local terms energy: -140.719040
where:
bonds (distance) C4'-P energy: -23.282
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.395 (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: 1
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -520.308066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.308066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.597743 (E_RNA)
where:
Base-Base interactions energy: -388.929
where: short stacking energy: -144.993
Base-Backbone interact. energy: 0.477
local terms energy: -136.421414
where:
bonds (distance) C4'-P energy: -29.428
bonds (distance) P-C4' energy: -19.172
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -40.942
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.276 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -529.338035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.338035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.076077 (E_RNA)
where:
Base-Base interactions energy: -393.056
where: short stacking energy: -148.402
Base-Backbone interact. energy: -0.056
local terms energy: -138.145232
where:
bonds (distance) C4'-P energy: -16.359
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -435.736924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.736924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.886918 (E_RNA)
where:
Base-Base interactions energy: -311.435
where: short stacking energy: -109.389
Base-Backbone interact. energy: -1.163
local terms energy: -125.289855
where:
bonds (distance) C4'-P energy: -17.078
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: -31.659
Dist. restrs. and SS energy: 2.150 (S_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: 387
Temperature: 0.900000
Total energy: -593.852636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.852636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.158205 (E_RNA)
where:
Base-Base interactions energy: -423.637
where: short stacking energy: -167.638
Base-Backbone interact. energy: -0.123
local terms energy: -170.398475
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -34.181
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -50.533
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: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -589.601004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.601004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.003610 (E_RNA)
where:
Base-Base interactions energy: -435.427
where: short stacking energy: -175.206
Base-Backbone interact. energy: -0.001
local terms energy: -154.833018
where:
bonds (distance) C4'-P energy: -24.914
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -49.094
Dist. restrs. and SS energy: 0.403 (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: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -568.682668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.682668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.981606 (E_RNA)
where:
Base-Base interactions energy: -404.485
where: short stacking energy: -158.491
Base-Backbone interact. energy: -0.000
local terms energy: -165.773307
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -26.785
tors. eta vs tors. theta energy: -45.833
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -551.813031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.813031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.991861 (E_RNA)
where:
Base-Base interactions energy: -402.446
where: short stacking energy: -155.584
Base-Backbone interact. energy: -0.020
local terms energy: -149.562167
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -45.895
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -548.822980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.822980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.024962 (E_RNA)
where:
Base-Base interactions energy: -402.688
where: short stacking energy: -155.460
Base-Backbone interact. energy: -0.001
local terms energy: -146.335924
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -20.494
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -47.839
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: 6, replica: 4
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -551.215285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.215285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.560320 (E_RNA)
where:
Base-Base interactions energy: -399.379
where: short stacking energy: -156.954
Base-Backbone interact. energy: -0.289
local terms energy: -151.892071
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -46.286
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: 7, replica: 5
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -529.579995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.579995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.793136 (E_RNA)
where:
Base-Base interactions energy: -392.368
where: short stacking energy: -154.783
Base-Backbone interact. energy: -0.351
local terms energy: -137.073617
where:
bonds (distance) C4'-P energy: -19.009
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -45.047
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: 8, replica: 10
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -531.163424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.163424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.546022 (E_RNA)
where:
Base-Base interactions energy: -399.108
where: short stacking energy: -147.681
Base-Backbone interact. energy: -0.028
local terms energy: -132.410003
where:
bonds (distance) C4'-P energy: -21.665
bonds (distance) P-C4' energy: -22.893
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -44.685
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: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -504.641317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.641317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.992042 (E_RNA)
where:
Base-Base interactions energy: -384.483
where: short stacking energy: -147.190
Base-Backbone interact. energy: -0.248
local terms energy: -121.343993
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -20.490
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -44.004
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -418.079047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.226003 (E_RNA)
where:
Base-Base interactions energy: -323.240
where: short stacking energy: -111.711
Base-Backbone interact. energy: -0.104
local terms energy: -96.686902
where:
bonds (distance) C4'-P energy: -12.731
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -14.276
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -27.348
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -579.752196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.752196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.121426 (E_RNA)
where:
Base-Base interactions energy: -416.286
where: short stacking energy: -162.459
Base-Backbone interact. energy: -0.123
local terms energy: -164.717856
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -35.435
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -45.912
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -575.795507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.795507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.011501 (E_RNA)
where:
Base-Base interactions energy: -409.703
where: short stacking energy: -163.916
Base-Backbone interact. energy: -0.001
local terms energy: -166.307810
where:
bonds (distance) C4'-P energy: -30.767
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -34.552
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -46.973
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: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -572.032563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.032563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.424208 (E_RNA)
where:
Base-Base interactions energy: -419.969
where: short stacking energy: -166.220
Base-Backbone interact. energy: -0.044
local terms energy: -152.411208
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -46.479
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: 4, replica: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -551.990728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.990728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.044558 (E_RNA)
where:
Base-Base interactions energy: -396.463
where: short stacking energy: -153.770
Base-Backbone interact. energy: -0.023
local terms energy: -155.558888
where:
bonds (distance) C4'-P energy: -22.855
bonds (distance) P-C4' energy: -30.260
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -46.978
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -553.730741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.730741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.154243 (E_RNA)
where:
Base-Base interactions energy: -401.568
where: short stacking energy: -155.047
Base-Backbone interact. energy: -0.001
local terms energy: -152.586046
where:
bonds (distance) C4'-P energy: -22.686
bonds (distance) P-C4' energy: -29.489
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -46.497
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: 388
Temperature: 1.150000
Total energy: -558.579507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.579507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.677242 (E_RNA)
where:
Base-Base interactions energy: -410.513
where: short stacking energy: -159.289
Base-Backbone interact. energy: -0.003
local terms energy: -149.199516
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -25.187
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -46.024
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -541.915307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.915307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.286493 (E_RNA)
where:
Base-Base interactions energy: -403.585
where: short stacking energy: -154.050
Base-Backbone interact. energy: -0.001
local terms energy: -138.700348
where:
bonds (distance) C4'-P energy: -22.892
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -39.751
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -533.039122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.039122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.256369 (E_RNA)
where:
Base-Base interactions energy: -399.969
where: short stacking energy: -152.247
Base-Backbone interact. energy: -0.034
local terms energy: -133.700537
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -17.676
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -42.794
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -511.227437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.227437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.933039 (E_RNA)
where:
Base-Base interactions energy: -373.135
where: short stacking energy: -144.973
Base-Backbone interact. energy: 0.565
local terms energy: -139.363173
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -25.948
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -43.781
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: 9
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -414.378401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.378401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.857439 (E_RNA)
where:
Base-Base interactions energy: -306.447
where: short stacking energy: -108.800
Base-Backbone interact. energy: 2.243
local terms energy: -113.653463
where:
bonds (distance) C4'-P energy: -16.278
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -17.354
tors. eta vs tors. theta energy: -26.424
Dist. restrs. and SS energy: 3.479 (S_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: 389
Temperature: 0.900000
Total energy: -586.859308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.859308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.107160 (E_RNA)
where:
Base-Base interactions energy: -423.852
where: short stacking energy: -165.620
Base-Backbone interact. energy: -0.043
local terms energy: -163.699311
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -33.128
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -24.481
tors. eta vs tors. theta energy: -49.513
Dist. restrs. and SS energy: 0.248 (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: 6
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -575.402070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.402070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.535632 (E_RNA)
where:
Base-Base interactions energy: -413.093
where: short stacking energy: -165.947
Base-Backbone interact. energy: -0.570
local terms energy: -161.873314
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -30.819
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -586.471169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.471169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.601465 (E_RNA)
where:
Base-Base interactions energy: -424.757
where: short stacking energy: -168.942
Base-Backbone interact. energy: -0.122
local terms energy: -161.828393
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -46.582
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -577.593275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.150546 (E_RNA)
where:
Base-Base interactions energy: -415.884
where: short stacking energy: -163.164
Base-Backbone interact. energy: -0.618
local terms energy: -161.929136
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -24.919
tors. eta vs tors. theta energy: -50.233
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -545.669539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.669539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.975896 (E_RNA)
where:
Base-Base interactions energy: -396.123
where: short stacking energy: -154.836
Base-Backbone interact. energy: -0.001
local terms energy: -149.851983
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -24.822
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -45.753
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: 10
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -545.990901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.990901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.270773 (E_RNA)
where:
Base-Base interactions energy: -407.588
where: short stacking energy: -157.328
Base-Backbone interact. energy: -0.183
local terms energy: -138.675289
where:
bonds (distance) C4'-P energy: -16.937
bonds (distance) P-C4' energy: -25.824
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -20.258
tors. eta vs tors. theta energy: -44.690
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -546.850123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.850123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.304151 (E_RNA)
where:
Base-Base interactions energy: -405.524
where: short stacking energy: -156.592
Base-Backbone interact. energy: -0.004
local terms energy: -142.078061
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -13.644
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -46.712
Dist. restrs. and SS energy: 0.454 (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: 5
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -527.553734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.553734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.282539 (E_RNA)
where:
Base-Base interactions energy: -398.204
where: short stacking energy: -154.247
Base-Backbone interact. energy: 0.928
local terms energy: -131.006247
where:
bonds (distance) C4'-P energy: -17.509
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -31.723
flat angles P-C4'-P energy: -14.645
tors. eta vs tors. theta energy: -43.274
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: 1
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -516.575272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.575272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.083004 (E_RNA)
where:
Base-Base interactions energy: -385.969
where: short stacking energy: -150.400
Base-Backbone interact. energy: -0.434
local terms energy: -130.679983
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -22.485
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -13.086
tors. eta vs tors. theta energy: -47.083
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: 10, replica: 9
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -427.553298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.398856 (E_RNA)
where:
Base-Base interactions energy: -314.992
where: short stacking energy: -112.915
Base-Backbone interact. energy: 1.106
local terms energy: -115.513192
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -23.029
flat angles C4'-P-C4' energy: -19.585
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -26.027
Dist. restrs. and SS energy: 1.846 (S_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: 390
Temperature: 0.900000
Total energy: -599.338566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.338566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -599.383764 (E_RNA)
where:
Base-Base interactions energy: -428.681
where: short stacking energy: -170.591
Base-Backbone interact. energy: -0.002
local terms energy: -170.700348
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -35.514
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -50.750
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: 390
Temperature: 0.950000
Total energy: -590.249638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.249638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.384356 (E_RNA)
where:
Base-Base interactions energy: -425.444
where: short stacking energy: -167.117
Base-Backbone interact. energy: -0.270
local terms energy: -164.670281
where:
bonds (distance) C4'-P energy: -28.673
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -34.771
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -51.577
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -585.264695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.264695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.521778 (E_RNA)
where:
Base-Base interactions energy: -426.202
where: short stacking energy: -169.698
Base-Backbone interact. energy: -0.004
local terms energy: -159.315506
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -24.336
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -48.278
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: 4
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -570.221250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.221250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.562045 (E_RNA)
where:
Base-Base interactions energy: -415.244
where: short stacking energy: -166.313
Base-Backbone interact. energy: -0.013
local terms energy: -155.304347
where:
bonds (distance) C4'-P energy: -23.591
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -51.328
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: 10
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -554.502579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.502579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.842453 (E_RNA)
where:
Base-Base interactions energy: -405.344
where: short stacking energy: -158.498
Base-Backbone interact. energy: -0.316
local terms energy: -150.316096
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -24.863
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -46.552
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -565.890509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.890509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.039948 (E_RNA)
where:
Base-Base interactions energy: -411.245
where: short stacking energy: -162.987
Base-Backbone interact. energy: -0.004
local terms energy: -155.137923
where:
bonds (distance) C4'-P energy: -31.588
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -532.705628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.705628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.962055 (E_RNA)
where:
Base-Base interactions energy: -392.626
where: short stacking energy: -152.466
Base-Backbone interact. energy: 2.999
local terms energy: -143.335672
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -24.194
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -41.869
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: 3
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -539.759765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.759765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.191368 (E_RNA)
where:
Base-Base interactions energy: -397.729
where: short stacking energy: -162.359
Base-Backbone interact. energy: -0.002
local terms energy: -142.901473
where:
bonds (distance) C4'-P energy: -21.795
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -48.902
Dist. restrs. and SS energy: 0.432 (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: 1
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -513.973736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.973736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.673789 (E_RNA)
where:
Base-Base interactions energy: -373.751
where: short stacking energy: -145.573
Base-Backbone interact. energy: -0.062
local terms energy: -140.999747
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: -43.943
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -425.775451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.775451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.088016 (E_RNA)
where:
Base-Base interactions energy: -317.371
where: short stacking energy: -117.612
Base-Backbone interact. energy: -0.064
local terms energy: -110.653485
where:
bonds (distance) C4'-P energy: -4.688
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -24.934
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -31.525
Dist. restrs. and SS energy: 2.313 (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: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -590.358304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.358304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.503257 (E_RNA)
where:
Base-Base interactions energy: -428.884
where: short stacking energy: -173.084
Base-Backbone interact. energy: -0.003
local terms energy: -161.772188
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -27.890
flat angles C4'-P-C4' energy: -36.443
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -49.316
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -588.384343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.384343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.468064 (E_RNA)
where:
Base-Base interactions energy: -420.626
where: short stacking energy: -169.134
Base-Backbone interact. energy: -0.238
local terms energy: -167.603378
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -31.834
flat angles P-C4'-P energy: -29.370
tors. eta vs tors. theta energy: -48.452
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -576.989766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.989766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.356031 (E_RNA)
where:
Base-Base interactions energy: -412.714
where: short stacking energy: -163.568
Base-Backbone interact. energy: -0.041
local terms energy: -164.601255
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -45.795
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: 4
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -561.690214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.690214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.378751 (E_RNA)
where:
Base-Base interactions energy: -407.636
where: short stacking energy: -163.523
Base-Backbone interact. energy: -0.693
local terms energy: -154.050126
where:
bonds (distance) C4'-P energy: -26.117
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -46.212
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: 5, replica: 10
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -561.461504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.461504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.630963 (E_RNA)
where:
Base-Base interactions energy: -415.810
where: short stacking energy: -156.247
Base-Backbone interact. energy: -0.044
local terms energy: -145.776312
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -15.517
flat angles C4'-P-C4' energy: -32.406
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -45.280
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: 6, replica: 2
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -549.458306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.458306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.775118 (E_RNA)
where:
Base-Base interactions energy: -394.499
where: short stacking energy: -150.597
Base-Backbone interact. energy: -0.198
local terms energy: -155.078252
where:
bonds (distance) C4'-P energy: -28.537
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -44.056
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: 7, replica: 5
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -539.350202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.350202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.614240 (E_RNA)
where:
Base-Base interactions energy: -402.062
where: short stacking energy: -152.133
Base-Backbone interact. energy: -0.001
local terms energy: -137.551725
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -27.120
flat angles C4'-P-C4' energy: -26.463
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -42.649
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: 1
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -514.566109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.570769 (E_RNA)
where:
Base-Base interactions energy: -385.776
where: short stacking energy: -143.469
Base-Backbone interact. energy: -0.300
local terms energy: -130.969667
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -24.549
flat angles C4'-P-C4' energy: -24.477
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -37.619
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -523.974637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.974637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.744964 (E_RNA)
where:
Base-Base interactions energy: -396.513
where: short stacking energy: -149.923
Base-Backbone interact. energy: -0.985
local terms energy: -127.756183
where:
bonds (distance) C4'-P energy: -18.376
bonds (distance) P-C4' energy: -14.491
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -440.545067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.545067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.897747 (E_RNA)
where:
Base-Base interactions energy: -327.686
where: short stacking energy: -122.694
Base-Backbone interact. energy: 2.612
local terms energy: -117.823468
where:
bonds (distance) C4'-P energy: -15.806
bonds (distance) P-C4' energy: -23.934
flat angles C4'-P-C4' energy: -23.688
flat angles P-C4'-P energy: -21.264
tors. eta vs tors. theta energy: -33.132
Dist. restrs. and SS energy: 2.353 (S_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: 392
Temperature: 0.900000
Total energy: -589.631543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.631543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.829335 (E_RNA)
where:
Base-Base interactions energy: -427.767
where: short stacking energy: -166.994
Base-Backbone interact. energy: -0.042
local terms energy: -162.020354
where:
bonds (distance) C4'-P energy: -29.783
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -46.841
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: 392
Temperature: 0.950000
Total energy: -584.272190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.272190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.478235 (E_RNA)
where:
Base-Base interactions energy: -425.879
where: short stacking energy: -168.690
Base-Backbone interact. energy: -0.001
local terms energy: -160.119593
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -27.992
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -46.113
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -568.955555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.955555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.090394 (E_RNA)
where:
Base-Base interactions energy: -415.392
where: short stacking energy: -163.411
Base-Backbone interact. energy: -0.221
local terms energy: -153.478294
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -48.859
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: 4
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -565.265729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.265729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.559890 (E_RNA)
where:
Base-Base interactions energy: -413.364
where: short stacking energy: -159.087
Base-Backbone interact. energy: -0.003
local terms energy: -152.193228
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -46.392
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: 5, replica: 2
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -558.208663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.208663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.419709 (E_RNA)
where:
Base-Base interactions energy: -411.653
where: short stacking energy: -161.833
Base-Backbone interact. energy: -0.001
local terms energy: -146.765350
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -20.030
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -46.202
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: 6, replica: 10
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -554.359517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.359517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.003594 (E_RNA)
where:
Base-Base interactions energy: -400.413
where: short stacking energy: -154.234
Base-Backbone interact. energy: -0.002
local terms energy: -154.588413
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -21.415
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -47.943
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: 7, replica: 5
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -541.937066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.937066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.300436 (E_RNA)
where:
Base-Base interactions energy: -396.418
where: short stacking energy: -158.113
Base-Backbone interact. energy: -0.008
local terms energy: -145.874179
where:
bonds (distance) C4'-P energy: -18.165
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -44.455
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: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -532.175387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.175387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.322495 (E_RNA)
where:
Base-Base interactions energy: -386.342
where: short stacking energy: -149.059
Base-Backbone interact. energy: 0.558
local terms energy: -148.635115
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -43.972
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -533.140957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.140957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.720193 (E_RNA)
where:
Base-Base interactions energy: -387.224
where: short stacking energy: -147.792
Base-Backbone interact. energy: -0.125
local terms energy: -146.371228
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -23.641
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -45.311
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: 10, replica: 9
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -447.759095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.759095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.713671 (E_RNA)
where:
Base-Base interactions energy: -345.641
where: short stacking energy: -130.457
Base-Backbone interact. energy: -0.312
local terms energy: -104.760828
where:
bonds (distance) C4'-P energy: -23.944
bonds (distance) P-C4' energy: -8.822
flat angles C4'-P-C4' energy: -20.004
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -31.293
Dist. restrs. and SS energy: 2.955 (S_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: 393
Temperature: 0.900000
Total energy: -586.042877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.042877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.264850 (E_RNA)
where:
Base-Base interactions energy: -423.536
where: short stacking energy: -174.847
Base-Backbone interact. energy: -0.122
local terms energy: -162.606685
where:
bonds (distance) C4'-P energy: -27.424
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -49.384
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: 6
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -578.171669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.171669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.269387 (E_RNA)
where:
Base-Base interactions energy: -417.880
where: short stacking energy: -167.742
Base-Backbone interact. energy: -0.001
local terms energy: -160.905446
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -33.760
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -579.351839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.351839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.611131 (E_RNA)
where:
Base-Base interactions energy: -419.943
where: short stacking energy: -165.844
Base-Backbone interact. energy: -0.006
local terms energy: -159.662027
where:
bonds (distance) C4'-P energy: -30.694
bonds (distance) P-C4' energy: -28.596
flat angles C4'-P-C4' energy: -29.571
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -564.304903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.304903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.393380 (E_RNA)
where:
Base-Base interactions energy: -406.278
where: short stacking energy: -163.837
Base-Backbone interact. energy: -0.004
local terms energy: -158.111915
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -26.921
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -49.467
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: 4
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -560.643269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.643269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.939086 (E_RNA)
where:
Base-Base interactions energy: -415.185
where: short stacking energy: -158.739
Base-Backbone interact. energy: -0.002
local terms energy: -145.988232
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -546.342672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.342672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.876184 (E_RNA)
where:
Base-Base interactions energy: -396.591
where: short stacking energy: -156.033
Base-Backbone interact. energy: -0.002
local terms energy: -150.282446
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -47.692
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: 7, replica: 10
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -545.322701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.322701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.509126 (E_RNA)
where:
Base-Base interactions energy: -408.201
where: short stacking energy: -157.620
Base-Backbone interact. energy: -0.003
local terms energy: -137.304499
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -19.302
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -49.561
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: 8, replica: 3
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -535.785200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.785200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.682740 (E_RNA)
where:
Base-Base interactions energy: -395.498
where: short stacking energy: -159.290
Base-Backbone interact. energy: -0.149
local terms energy: -141.036563
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -43.775
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: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -517.364203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.364203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.822584 (E_RNA)
where:
Base-Base interactions energy: -388.487
where: short stacking energy: -148.093
Base-Backbone interact. energy: -0.140
local terms energy: -130.137824
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -21.266
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -42.273
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -442.684712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.684712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.700540 (E_RNA)
where:
Base-Base interactions energy: -318.292
where: short stacking energy: -115.143
Base-Backbone interact. energy: 1.103
local terms energy: -127.510971
where:
bonds (distance) C4'-P energy: -23.323
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -27.537
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -28.925
Dist. restrs. and SS energy: 2.016 (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: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -591.863377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.863377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.034081 (E_RNA)
where:
Base-Base interactions energy: -422.314
where: short stacking energy: -163.153
Base-Backbone interact. energy: -0.001
local terms energy: -169.719710
where:
bonds (distance) C4'-P energy: -28.187
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -36.613
flat angles P-C4'-P energy: -28.880
tors. eta vs tors. theta energy: -48.143
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: 6
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -578.975664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.975664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.455190 (E_RNA)
where:
Base-Base interactions energy: -418.064
where: short stacking energy: -167.629
Base-Backbone interact. energy: -0.300
local terms energy: -161.427375
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -26.287
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -567.337950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.337950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.612242 (E_RNA)
where:
Base-Base interactions energy: -412.714
where: short stacking energy: -162.610
Base-Backbone interact. energy: -0.149
local terms energy: -154.748814
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -30.813
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -45.016
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: 4, replica: 2
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -553.840119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.840119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.031373 (E_RNA)
where:
Base-Base interactions energy: -411.734
where: short stacking energy: -156.505
Base-Backbone interact. energy: -0.001
local terms energy: -142.296904
where:
bonds (distance) C4'-P energy: -22.454
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -29.729
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -44.299
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: 4
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -555.453884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.453884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.663769 (E_RNA)
where:
Base-Base interactions energy: -407.798
where: short stacking energy: -162.196
Base-Backbone interact. energy: 2.942
local terms energy: -150.806880
where:
bonds (distance) C4'-P energy: -22.587
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -19.115
tors. eta vs tors. theta energy: -46.076
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: 394
Temperature: 1.150000
Total energy: -556.652161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.652161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.944559 (E_RNA)
where:
Base-Base interactions energy: -405.556
where: short stacking energy: -159.624
Base-Backbone interact. energy: -0.437
local terms energy: -150.951554
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -18.972
tors. eta vs tors. theta energy: -46.429
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: 3
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -549.994578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.994578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.350987 (E_RNA)
where:
Base-Base interactions energy: -406.540
where: short stacking energy: -157.816
Base-Backbone interact. energy: -0.002
local terms energy: -143.808424
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -44.413
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: 8, replica: 10
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -536.412232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.412232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.641091 (E_RNA)
where:
Base-Base interactions energy: -404.848
where: short stacking energy: -161.004
Base-Backbone interact. energy: -0.216
local terms energy: -131.576981
where:
bonds (distance) C4'-P energy: -16.166
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -26.497
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -43.808
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: 394
Temperature: 1.300000
Total energy: -527.198005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.198005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.556599 (E_RNA)
where:
Base-Base interactions energy: -388.265
where: short stacking energy: -148.785
Base-Backbone interact. energy: -0.237
local terms energy: -139.122378
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -43.612
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -434.464187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.464187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.782807 (E_RNA)
where:
Base-Base interactions energy: -329.607
where: short stacking energy: -115.768
Base-Backbone interact. energy: -0.423
local terms energy: -104.753315
where:
bonds (distance) C4'-P energy: -16.701
bonds (distance) P-C4' energy: -15.766
flat angles C4'-P-C4' energy: -24.781
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -27.309
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: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -587.337248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.337248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.600281 (E_RNA)
where:
Base-Base interactions energy: -419.846
where: short stacking energy: -168.672
Base-Backbone interact. energy: -0.001
local terms energy: -167.753658
where:
bonds (distance) C4'-P energy: -29.804
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -33.898
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -49.763
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: 6
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -572.350793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.622749 (E_RNA)
where:
Base-Base interactions energy: -421.893
where: short stacking energy: -163.861
Base-Backbone interact. energy: -0.119
local terms energy: -150.749165
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -45.655
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -566.434236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.434236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.973247 (E_RNA)
where:
Base-Base interactions energy: -408.137
where: short stacking energy: -157.623
Base-Backbone interact. energy: -0.032
local terms energy: -158.805029
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -30.900
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -43.682
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: 4
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -567.756830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.756830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.997605 (E_RNA)
where:
Base-Base interactions energy: -407.407
where: short stacking energy: -157.575
Base-Backbone interact. energy: -0.010
local terms energy: -160.580161
where:
bonds (distance) C4'-P energy: -31.066
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -45.283
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: 5, replica: 2
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -542.297143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.297143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.707245 (E_RNA)
where:
Base-Base interactions energy: -396.586
where: short stacking energy: -159.094
Base-Backbone interact. energy: -0.135
local terms energy: -145.985794
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -30.291
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -41.994
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: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -547.009507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.009507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.334785 (E_RNA)
where:
Base-Base interactions energy: -399.321
where: short stacking energy: -153.805
Base-Backbone interact. energy: -0.003
local terms energy: -148.010711
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -44.827
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: 7, replica: 3
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -531.372371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.372371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.781502 (E_RNA)
where:
Base-Base interactions energy: -393.972
where: short stacking energy: -148.171
Base-Backbone interact. energy: -0.042
local terms energy: -137.767209
where:
bonds (distance) C4'-P energy: -20.760
bonds (distance) P-C4' energy: -32.237
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -14.766
tors. eta vs tors. theta energy: -41.506
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: 1
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -518.037442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.037442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.260312 (E_RNA)
where:
Base-Base interactions energy: -381.960
where: short stacking energy: -145.080
Base-Backbone interact. energy: -0.263
local terms energy: -136.348329
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -23.861
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -15.683
tors. eta vs tors. theta energy: -40.635
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -535.966730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.966730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.367913 (E_RNA)
where:
Base-Base interactions energy: -396.894
where: short stacking energy: -152.625
Base-Backbone interact. energy: -0.009
local terms energy: -139.465207
where:
bonds (distance) C4'-P energy: -20.443
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -46.311
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: 10, replica: 9
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -427.647946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.647946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.691596 (E_RNA)
where:
Base-Base interactions energy: -305.329
where: short stacking energy: -106.473
Base-Backbone interact. energy: -0.759
local terms energy: -123.604067
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -30.438
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -586.909043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.909043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.921573 (E_RNA)
where:
Base-Base interactions energy: -435.757
where: short stacking energy: -175.545
Base-Backbone interact. energy: -0.002
local terms energy: -151.163513
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -19.922
flat angles C4'-P-C4' energy: -33.333
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -49.990
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -580.551463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.551463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.823082 (E_RNA)
where:
Base-Base interactions energy: -418.777
where: short stacking energy: -163.310
Base-Backbone interact. energy: -0.280
local terms energy: -161.766260
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -33.542
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -48.848
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: 4
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -582.363957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.699609 (E_RNA)
where:
Base-Base interactions energy: -417.500
where: short stacking energy: -167.207
Base-Backbone interact. energy: -0.001
local terms energy: -165.345245
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -28.275
tors. eta vs tors. theta energy: -49.582
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -570.780986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.780986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.204868 (E_RNA)
where:
Base-Base interactions energy: -405.677
where: short stacking energy: -158.714
Base-Backbone interact. energy: -0.150
local terms energy: -165.378645
where:
bonds (distance) C4'-P energy: -28.169
bonds (distance) P-C4' energy: -31.622
flat angles C4'-P-C4' energy: -31.959
flat angles P-C4'-P energy: -27.439
tors. eta vs tors. theta energy: -46.189
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: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -565.710390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.710390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.944792 (E_RNA)
where:
Base-Base interactions energy: -419.746
where: short stacking energy: -165.587
Base-Backbone interact. energy: -0.001
local terms energy: -146.198253
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -47.959
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: 2
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -535.256415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.256415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.736156 (E_RNA)
where:
Base-Base interactions energy: -393.912
where: short stacking energy: -150.356
Base-Backbone interact. energy: -0.407
local terms energy: -141.416994
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -41.808
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: 3
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -539.794232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.794232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.138131 (E_RNA)
where:
Base-Base interactions energy: -399.272
where: short stacking energy: -156.754
Base-Backbone interact. energy: -0.263
local terms energy: -140.603659
where:
bonds (distance) C4'-P energy: -15.908
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -46.163
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: 396
Temperature: 1.250000
Total energy: -519.588387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.588387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.851720 (E_RNA)
where:
Base-Base interactions energy: -387.043
where: short stacking energy: -142.452
Base-Backbone interact. energy: -0.586
local terms energy: -133.286028
where:
bonds (distance) C4'-P energy: -21.421
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -24.320
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -39.967
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -529.302656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.302656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.827505 (E_RNA)
where:
Base-Base interactions energy: -384.170
where: short stacking energy: -147.949
Base-Backbone interact. energy: -0.272
local terms energy: -145.385748
where:
bonds (distance) C4'-P energy: -21.519
bonds (distance) P-C4' energy: -25.552
flat angles C4'-P-C4' energy: -25.558
flat angles P-C4'-P energy: -27.139
tors. eta vs tors. theta energy: -45.618
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: 10, replica: 9
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -415.685411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.685411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.911421 (E_RNA)
where:
Base-Base interactions energy: -307.128
where: short stacking energy: -113.737
Base-Backbone interact. energy: -0.112
local terms energy: -111.671726
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -19.214
flat angles C4'-P-C4' energy: -19.667
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -34.219
Dist. restrs. and SS energy: 3.226 (S_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: 397
Temperature: 0.900000
Total energy: -588.964357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.964357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.175170 (E_RNA)
where:
Base-Base interactions energy: -429.621
where: short stacking energy: -172.222
Base-Backbone interact. energy: -0.001
local terms energy: -159.553136
where:
bonds (distance) C4'-P energy: -27.252
bonds (distance) P-C4' energy: -26.073
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -50.235
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: 397
Temperature: 0.950000
Total energy: -583.779020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.899806 (E_RNA)
where:
Base-Base interactions energy: -420.530
where: short stacking energy: -164.128
Base-Backbone interact. energy: -0.075
local terms energy: -163.719740
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -21.334
tors. eta vs tors. theta energy: -51.717
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -574.521662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.521662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.841430 (E_RNA)
where:
Base-Base interactions energy: -413.784
where: short stacking energy: -160.454
Base-Backbone interact. energy: -0.207
local terms energy: -160.849929
where:
bonds (distance) C4'-P energy: -31.572
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -46.920
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: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -561.299215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.747722 (E_RNA)
where:
Base-Base interactions energy: -408.974
where: short stacking energy: -157.970
Base-Backbone interact. energy: -0.001
local terms energy: -152.772796
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -27.352
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -46.893
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: 5, replica: 8
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -560.540712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.540712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.006321 (E_RNA)
where:
Base-Base interactions energy: -395.181
where: short stacking energy: -152.651
Base-Backbone interact. energy: 0.242
local terms energy: -166.066730
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -26.253
tors. eta vs tors. theta energy: -47.367
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: 6, replica: 3
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -551.194141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.194141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.310270 (E_RNA)
where:
Base-Base interactions energy: -407.281
where: short stacking energy: -155.097
Base-Backbone interact. energy: 0.878
local terms energy: -144.907579
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -46.030
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: 2
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -534.327418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.782925 (E_RNA)
where:
Base-Base interactions energy: -384.442
where: short stacking energy: -149.520
Base-Backbone interact. energy: -0.255
local terms energy: -150.086150
where:
bonds (distance) C4'-P energy: -26.686
bonds (distance) P-C4' energy: -32.034
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -43.134
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: 8, replica: 10
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -525.904023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.904023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.424692 (E_RNA)
where:
Base-Base interactions energy: -384.939
where: short stacking energy: -148.620
Base-Backbone interact. energy: -0.041
local terms energy: -141.444352
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -23.495
flat angles C4'-P-C4' energy: -26.630
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -43.803
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: 9, replica: 1
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -496.764509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.764509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.497522 (E_RNA)
where:
Base-Base interactions energy: -374.089
where: short stacking energy: -146.660
Base-Backbone interact. energy: -0.228
local terms energy: -123.539368
where:
bonds (distance) C4'-P energy: -17.322
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: -39.004
Dist. restrs. and SS energy: 0.733 (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: 9
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -435.067628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.067628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.303715 (E_RNA)
where:
Base-Base interactions energy: -309.376
where: short stacking energy: -108.657
Base-Backbone interact. energy: 0.764
local terms energy: -130.692295
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -28.140
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -27.386
Dist. restrs. and SS energy: 4.236 (S_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: 398
Temperature: 0.900000
Total energy: -582.644590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.644590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.719136 (E_RNA)
where:
Base-Base interactions energy: -422.916
where: short stacking energy: -163.025
Base-Backbone interact. energy: -0.014
local terms energy: -159.789536
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -29.755
flat angles C4'-P-C4' energy: -34.270
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -46.887
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: 4
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -578.562211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.562211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.192859 (E_RNA)
where:
Base-Base interactions energy: -414.683
where: short stacking energy: -166.761
Base-Backbone interact. energy: -0.029
local terms energy: -164.481187
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -49.595
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: 3, replica: 6
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -571.744032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.744032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.101800 (E_RNA)
where:
Base-Base interactions energy: -424.497
where: short stacking energy: -167.627
Base-Backbone interact. energy: 1.010
local terms energy: -148.615131
where:
bonds (distance) C4'-P energy: -24.953
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -21.034
tors. eta vs tors. theta energy: -46.914
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: 5
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -560.307449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.307449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.501404 (E_RNA)
where:
Base-Base interactions energy: -413.969
where: short stacking energy: -158.709
Base-Backbone interact. energy: -0.836
local terms energy: -145.696957
where:
bonds (distance) C4'-P energy: -17.958
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -41.721
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: 5, replica: 3
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -548.942751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.450752 (E_RNA)
where:
Base-Base interactions energy: -404.850
where: short stacking energy: -160.403
Base-Backbone interact. energy: -0.245
local terms energy: -145.887236
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -44.859
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -547.459207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.459207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.693795 (E_RNA)
where:
Base-Base interactions energy: -405.861
where: short stacking energy: -158.464
Base-Backbone interact. energy: -0.828
local terms energy: -141.005041
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -48.630
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: 2
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -552.816462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.816462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.153330 (E_RNA)
where:
Base-Base interactions energy: -411.190
where: short stacking energy: -163.792
Base-Backbone interact. energy: -0.019
local terms energy: -142.530825
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -47.854
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -528.265712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.265712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.869468 (E_RNA)
where:
Base-Base interactions energy: -384.059
where: short stacking energy: -150.643
Base-Backbone interact. energy: -0.035
local terms energy: -144.775369
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -21.297
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -48.990
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: 9, replica: 9
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -442.321430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.321430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.120278 (E_RNA)
where:
Base-Base interactions energy: -321.729
where: short stacking energy: -125.984
Base-Backbone interact. energy: -0.487
local terms energy: -123.903953
where:
bonds (distance) C4'-P energy: -20.404
bonds (distance) P-C4' energy: -22.822
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -18.747
tors. eta vs tors. theta energy: -33.943
Dist. restrs. and SS energy: 3.799 (S_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: 398
Temperature: 1.350000
Total energy: -501.157243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.157243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.590927 (E_RNA)
where:
Base-Base interactions energy: -377.747
where: short stacking energy: -146.496
Base-Backbone interact. energy: 0.456
local terms energy: -125.768688
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -23.639
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -38.403
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -595.746852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -595.746852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.163848 (E_RNA)
where:
Base-Base interactions energy: -431.276
where: short stacking energy: -180.113
Base-Backbone interact. energy: -0.025
local terms energy: -164.863037
where:
bonds (distance) C4'-P energy: -31.727
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -50.216
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: 4
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -584.963733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.963733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.316180 (E_RNA)
where:
Base-Base interactions energy: -420.688
where: short stacking energy: -166.095
Base-Backbone interact. energy: -0.931
local terms energy: -163.697528
where:
bonds (distance) C4'-P energy: -28.368
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -34.864
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -50.803
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: 3, replica: 6
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -571.247551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.247551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.417228 (E_RNA)
where:
Base-Base interactions energy: -407.782
where: short stacking energy: -164.034
Base-Backbone interact. energy: -0.125
local terms energy: -163.510310
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -47.923
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: 4, replica: 5
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -574.097867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.097867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.299890 (E_RNA)
where:
Base-Base interactions energy: -416.796
where: short stacking energy: -158.472
Base-Backbone interact. energy: -0.014
local terms energy: -157.489308
where:
bonds (distance) C4'-P energy: -24.711
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -34.090
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -47.708
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: 3
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -543.276595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.276595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.149784 (E_RNA)
where:
Base-Base interactions energy: -405.833
where: short stacking energy: -154.707
Base-Backbone interact. energy: -0.200
local terms energy: -138.634430
where:
bonds (distance) C4'-P energy: -22.138
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -26.212
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -552.956683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.956683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.094532 (E_RNA)
where:
Base-Base interactions energy: -410.412
where: short stacking energy: -155.906
Base-Backbone interact. energy: -0.041
local terms energy: -145.384444
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -45.725
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -538.272878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.456305 (E_RNA)
where:
Base-Base interactions energy: -403.057
where: short stacking energy: -157.073
Base-Backbone interact. energy: 0.338
local terms energy: -136.313905
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -26.882
flat angles P-C4'-P energy: -17.779
tors. eta vs tors. theta energy: -40.485
Dist. restrs. and SS energy: 0.183 (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: 10
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -530.709642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.709642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.783294 (E_RNA)
where:
Base-Base interactions energy: -389.432
where: short stacking energy: -153.943
Base-Backbone interact. energy: -0.001
local terms energy: -141.350091
where:
bonds (distance) C4'-P energy: -21.918
bonds (distance) P-C4' energy: -18.221
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -26.804
tors. eta vs tors. theta energy: -45.514
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: 9, replica: 9
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -441.547231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.547231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.517326 (E_RNA)
where:
Base-Base interactions energy: -323.720
where: short stacking energy: -118.742
Base-Backbone interact. energy: 0.031
local terms energy: -119.828833
where:
bonds (distance) C4'-P energy: -25.836
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -23.859
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -28.368
Dist. restrs. and SS energy: 1.970 (S_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: 399
Temperature: 1.350000
Total energy: -493.989546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.989546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.791212 (E_RNA)
where:
Base-Base interactions energy: -362.666
where: short stacking energy: -137.313
Base-Backbone interact. energy: -0.549
local terms energy: -131.576579
where:
bonds (distance) C4'-P energy: -22.087
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -36.229
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: 4
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -584.408230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.408230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.791499 (E_RNA)
where:
Base-Base interactions energy: -423.701
where: short stacking energy: -171.408
Base-Backbone interact. energy: -0.001
local terms energy: -161.243124
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -28.840
flat angles C4'-P-C4' energy: -31.095
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -48.719
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -579.059801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.059801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.330547 (E_RNA)
where:
Base-Base interactions energy: -426.339
where: short stacking energy: -166.180
Base-Backbone interact. energy: -0.007
local terms energy: -153.868371
where:
bonds (distance) C4'-P energy: -20.914
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -48.288
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -577.650377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.650377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.820775 (E_RNA)
where:
Base-Base interactions energy: -421.075
where: short stacking energy: -165.027
Base-Backbone interact. energy: -0.009
local terms energy: -158.439777
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -49.724
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -568.961889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.961889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.758403 (E_RNA)
where:
Base-Base interactions energy: -418.654
where: short stacking energy: -167.777
Base-Backbone interact. energy: -0.048
local terms energy: -151.055687
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -19.316
tors. eta vs tors. theta energy: -48.944
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: 5, replica: 2
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -558.383520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.383520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.494188 (E_RNA)
where:
Base-Base interactions energy: -405.267
where: short stacking energy: -157.410
Base-Backbone interact. energy: -0.048
local terms energy: -153.179999
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: -45.905
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: 3
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -549.147891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.147891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.239542 (E_RNA)
where:
Base-Base interactions energy: -401.043
where: short stacking energy: -159.754
Base-Backbone interact. energy: -0.631
local terms energy: -147.565717
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -47.085
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: 7, replica: 10
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -545.030325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.030325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.309494 (E_RNA)
where:
Base-Base interactions energy: -401.309
where: short stacking energy: -156.121
Base-Backbone interact. energy: -0.085
local terms energy: -143.916028
where:
bonds (distance) C4'-P energy: -19.048
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -28.366
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -44.076
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: 8, replica: 8
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -541.736922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.736922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.332067 (E_RNA)
where:
Base-Base interactions energy: -399.226
where: short stacking energy: -154.178
Base-Backbone interact. energy: -0.004
local terms energy: -143.102835
where:
bonds (distance) C4'-P energy: -19.987
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -45.864
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: 9, replica: 1
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -504.033649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.033649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.468488 (E_RNA)
where:
Base-Base interactions energy: -374.614
where: short stacking energy: -145.261
Base-Backbone interact. energy: -0.132
local terms energy: -130.785212
where:
bonds (distance) C4'-P energy: -18.489
bonds (distance) P-C4' energy: -22.169
flat angles C4'-P-C4' energy: -30.296
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -40.340
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -433.828829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.828829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.643100 (E_RNA)
where:
Base-Base interactions energy: -316.833
where: short stacking energy: -120.003
Base-Backbone interact. energy: 2.185
local terms energy: -121.995287
where:
bonds (distance) C4'-P energy: -19.714
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -24.922
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -32.234
Dist. restrs. and SS energy: 2.814 (S_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: 401
Temperature: 0.900000
Total energy: -596.388185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.388185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.542975 (E_RNA)
where:
Base-Base interactions energy: -429.970
where: short stacking energy: -174.112
Base-Backbone interact. energy: -0.084
local terms energy: -166.489320
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -51.857
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: 6
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -587.204287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.204287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.366175 (E_RNA)
where:
Base-Base interactions energy: -423.000
where: short stacking energy: -162.725
Base-Backbone interact. energy: -0.005
local terms energy: -164.361191
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -27.099
flat angles C4'-P-C4' energy: -35.083
flat angles P-C4'-P energy: -27.929
tors. eta vs tors. theta energy: -45.347
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -566.874288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.874288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.115947 (E_RNA)
where:
Base-Base interactions energy: -416.584
where: short stacking energy: -163.804
Base-Backbone interact. energy: -0.004
local terms energy: -151.150219
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -23.644
flat angles C4'-P-C4' energy: -28.600
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -47.126
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -563.814889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.814889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.993110 (E_RNA)
where:
Base-Base interactions energy: -419.578
where: short stacking energy: -165.088
Base-Backbone interact. energy: -0.010
local terms energy: -144.404286
where:
bonds (distance) C4'-P energy: -27.013
bonds (distance) P-C4' energy: -22.829
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -43.320
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: 5, replica: 5
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -559.495447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.495447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.986566 (E_RNA)
where:
Base-Base interactions energy: -406.070
where: short stacking energy: -161.681
Base-Backbone interact. energy: -0.587
local terms energy: -153.329764
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -27.944
flat angles C4'-P-C4' energy: -33.012
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -44.006
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: 10
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -544.804678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.804678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.228993 (E_RNA)
where:
Base-Base interactions energy: -405.917
where: short stacking energy: -154.939
Base-Backbone interact. energy: -0.138
local terms energy: -139.174634
where:
bonds (distance) C4'-P energy: -20.503
bonds (distance) P-C4' energy: -25.418
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -18.457
tors. eta vs tors. theta energy: -41.975
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: 7, replica: 3
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -536.292348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.951821 (E_RNA)
where:
Base-Base interactions energy: -388.700
where: short stacking energy: -152.397
Base-Backbone interact. energy: -0.009
local terms energy: -148.242248
where:
bonds (distance) C4'-P energy: -19.652
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -44.539
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: 8, replica: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -508.338116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.338116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.862309 (E_RNA)
where:
Base-Base interactions energy: -375.621
where: short stacking energy: -143.487
Base-Backbone interact. energy: -0.243
local terms energy: -135.169728
where:
bonds (distance) C4'-P energy: -18.227
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -43.300
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -537.888618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.888618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.312822 (E_RNA)
where:
Base-Base interactions energy: -389.328
where: short stacking energy: -147.490
Base-Backbone interact. energy: -0.005
local terms energy: -148.980378
where:
bonds (distance) C4'-P energy: -30.090
bonds (distance) P-C4' energy: -26.569
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -42.596
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: 9
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -415.353169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.353169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.698272 (E_RNA)
where:
Base-Base interactions energy: -308.008
where: short stacking energy: -123.553
Base-Backbone interact. energy: 1.389
local terms energy: -112.080014
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -25.334
flat angles C4'-P-C4' energy: -23.157
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -30.627
Dist. restrs. and SS energy: 3.345 (S_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: 402
Temperature: 0.900000
Total energy: -594.378546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -594.378546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -594.525452 (E_RNA)
where:
Base-Base interactions energy: -432.444
where: short stacking energy: -169.081
Base-Backbone interact. energy: -0.001
local terms energy: -162.080915
where:
bonds (distance) C4'-P energy: -30.155
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -49.405
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: 2, replica: 4
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -581.013050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.013050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.075246 (E_RNA)
where:
Base-Base interactions energy: -414.075
where: short stacking energy: -167.282
Base-Backbone interact. energy: -0.123
local terms energy: -167.387037
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -32.420
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -576.526217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.526217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.658436 (E_RNA)
where:
Base-Base interactions energy: -417.843
where: short stacking energy: -159.700
Base-Backbone interact. energy: -0.001
local terms energy: -158.814598
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -28.410
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -25.350
tors. eta vs tors. theta energy: -45.634
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: 4, replica: 7
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -559.505287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.505287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.581519 (E_RNA)
where:
Base-Base interactions energy: -406.583
where: short stacking energy: -158.866
Base-Backbone interact. energy: -0.014
local terms energy: -152.985040
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -23.001
tors. eta vs tors. theta energy: -39.958
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: 10
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -550.683437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.683437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.998386 (E_RNA)
where:
Base-Base interactions energy: -409.751
where: short stacking energy: -162.816
Base-Backbone interact. energy: -0.362
local terms energy: -140.885887
where:
bonds (distance) C4'-P energy: -24.570
bonds (distance) P-C4' energy: -25.230
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -43.192
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: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -544.815924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.815924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.466580 (E_RNA)
where:
Base-Base interactions energy: -398.396
where: short stacking energy: -157.323
Base-Backbone interact. energy: -0.001
local terms energy: -147.069886
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -17.568
tors. eta vs tors. theta energy: -49.074
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: 7, replica: 1
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -520.640514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.640514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.895296 (E_RNA)
where:
Base-Base interactions energy: -385.084
where: short stacking energy: -141.813
Base-Backbone interact. energy: -0.035
local terms energy: -135.776266
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -20.805
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -22.550
tors. eta vs tors. theta energy: -40.536
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: 8, replica: 3
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -535.136048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.136048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.522712 (E_RNA)
where:
Base-Base interactions energy: -395.592
where: short stacking energy: -152.539
Base-Backbone interact. energy: -0.003
local terms energy: -139.928343
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -42.639
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: 9, replica: 8
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -532.004583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.004583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.142557 (E_RNA)
where:
Base-Base interactions energy: -394.779
where: short stacking energy: -149.549
Base-Backbone interact. energy: -0.032
local terms energy: -137.330961
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -23.529
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -43.363
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -441.827395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.827395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.099304 (E_RNA)
where:
Base-Base interactions energy: -328.345
where: short stacking energy: -121.648
Base-Backbone interact. energy: -0.274
local terms energy: -115.480583
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -30.519
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -585.948329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.948329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.478568 (E_RNA)
where:
Base-Base interactions energy: -417.289
where: short stacking energy: -171.860
Base-Backbone interact. energy: -0.015
local terms energy: -169.174214
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -31.514
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -50.479
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: 2, replica: 4
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -578.603855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.603855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.728070 (E_RNA)
where:
Base-Base interactions energy: -423.706
where: short stacking energy: -170.667
Base-Backbone interact. energy: -0.044
local terms energy: -156.675820
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -570.956103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.956103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.364956 (E_RNA)
where:
Base-Base interactions energy: -414.451
where: short stacking energy: -169.407
Base-Backbone interact. energy: -0.238
local terms energy: -156.900966
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -48.539
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -552.823178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.823178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.174235 (E_RNA)
where:
Base-Base interactions energy: -405.151
where: short stacking energy: -159.649
Base-Backbone interact. energy: -0.014
local terms energy: -148.009504
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -31.848
flat angles C4'-P-C4' energy: -26.985
flat angles P-C4'-P energy: -23.012
tors. eta vs tors. theta energy: -44.512
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: 7
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -547.746541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.746541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.948356 (E_RNA)
where:
Base-Base interactions energy: -403.086
where: short stacking energy: -155.209
Base-Backbone interact. energy: -0.075
local terms energy: -144.786510
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -19.267
tors. eta vs tors. theta energy: -43.432
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: 6, replica: 5
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -555.397883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.397883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.736854 (E_RNA)
where:
Base-Base interactions energy: -408.454
where: short stacking energy: -160.347
Base-Backbone interact. energy: -0.081
local terms energy: -147.202078
where:
bonds (distance) C4'-P energy: -24.565
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -46.759
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: 403
Temperature: 1.200000
Total energy: -523.770878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.770878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.256525 (E_RNA)
where:
Base-Base interactions energy: -391.924
where: short stacking energy: -149.722
Base-Backbone interact. energy: -0.047
local terms energy: -132.394462
where:
bonds (distance) C4'-P energy: -22.877
bonds (distance) P-C4' energy: -25.571
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -11.426
tors. eta vs tors. theta energy: -44.643
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -535.321350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.321350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.372642 (E_RNA)
where:
Base-Base interactions energy: -394.089
where: short stacking energy: -152.584
Base-Backbone interact. energy: 0.245
local terms energy: -142.529077
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -27.282
flat angles C4'-P-C4' energy: -28.162
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -528.249289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.249289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.971668 (E_RNA)
where:
Base-Base interactions energy: -384.253
where: short stacking energy: -144.815
Base-Backbone interact. energy: -0.076
local terms energy: -144.643333
where:
bonds (distance) C4'-P energy: -20.212
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -46.579
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: 9
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -445.159703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.159703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.186482 (E_RNA)
where:
Base-Base interactions energy: -329.591
where: short stacking energy: -123.696
Base-Backbone interact. energy: 3.214
local terms energy: -121.808835
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -24.431
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -33.461
Dist. restrs. and SS energy: 3.027 (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: 6
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -586.230622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.230622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.457812 (E_RNA)
where:
Base-Base interactions energy: -421.986
where: short stacking energy: -167.093
Base-Backbone interact. energy: -0.239
local terms energy: -164.232814
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -51.063
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: 2, replica: 4
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -580.514372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.514372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.816962 (E_RNA)
where:
Base-Base interactions energy: -422.152
where: short stacking energy: -168.678
Base-Backbone interact. energy: 0.146
local terms energy: -158.810825
where:
bonds (distance) C4'-P energy: -24.800
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -50.663
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: 3, replica: 2
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -574.723143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.723143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.839949 (E_RNA)
where:
Base-Base interactions energy: -422.083
where: short stacking energy: -166.456
Base-Backbone interact. energy: -0.240
local terms energy: -152.517316
where:
bonds (distance) C4'-P energy: -24.068
bonds (distance) P-C4' energy: -24.724
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -26.324
tors. eta vs tors. theta energy: -45.079
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: 10
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -558.669270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.669270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.882772 (E_RNA)
where:
Base-Base interactions energy: -405.611
where: short stacking energy: -159.297
Base-Backbone interact. energy: -0.001
local terms energy: -153.270889
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -47.417
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -561.947287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.250912 (E_RNA)
where:
Base-Base interactions energy: -413.269
where: short stacking energy: -161.829
Base-Backbone interact. energy: -0.002
local terms energy: -152.089144
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -30.918
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -48.207
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -556.818415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.818415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.135571 (E_RNA)
where:
Base-Base interactions energy: -400.728
where: short stacking energy: -151.455
Base-Backbone interact. energy: -0.001
local terms energy: -156.406166
where:
bonds (distance) C4'-P energy: -25.419
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -49.004
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: 7, replica: 3
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -544.878627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.878627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.712403 (E_RNA)
where:
Base-Base interactions energy: -394.743
where: short stacking energy: -150.646
Base-Backbone interact. energy: -0.010
local terms energy: -150.959939
where:
bonds (distance) C4'-P energy: -24.930
bonds (distance) P-C4' energy: -23.579
flat angles C4'-P-C4' energy: -31.008
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -47.589
Dist. restrs. and SS energy: 0.834 (S_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: -514.259589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.259589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.849964 (E_RNA)
where:
Base-Base interactions energy: -391.232
where: short stacking energy: -150.634
Base-Backbone interact. energy: -0.285
local terms energy: -123.691295
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -17.274
flat angles C4'-P-C4' energy: -24.581
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -41.771
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -530.764995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.764995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.317766 (E_RNA)
where:
Base-Base interactions energy: -393.515
where: short stacking energy: -151.108
Base-Backbone interact. energy: -0.018
local terms energy: -137.784328
where:
bonds (distance) C4'-P energy: -20.715
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -27.898
flat angles P-C4'-P energy: -21.589
tors. eta vs tors. theta energy: -43.299
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: 9
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -432.243012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.243012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.090263 (E_RNA)
where:
Base-Base interactions energy: -318.947
where: short stacking energy: -118.134
Base-Backbone interact. energy: -0.264
local terms energy: -115.879174
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -23.285
flat angles C4'-P-C4' energy: -21.657
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -29.843
Dist. restrs. and SS energy: 2.847 (S_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: 405
Temperature: 0.900000
Total energy: -587.047172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.047172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.146864 (E_RNA)
where:
Base-Base interactions energy: -423.861
where: short stacking energy: -163.849
Base-Backbone interact. energy: -0.213
local terms energy: -163.072885
where:
bonds (distance) C4'-P energy: -27.698
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -49.821
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: 4
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -580.304093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.304093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.597756 (E_RNA)
where:
Base-Base interactions energy: -422.456
where: short stacking energy: -161.057
Base-Backbone interact. energy: -0.001
local terms energy: -158.181008
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -572.757607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.757607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.944691 (E_RNA)
where:
Base-Base interactions energy: -424.548
where: short stacking energy: -164.889
Base-Backbone interact. energy: -0.181
local terms energy: -148.707256
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -23.598
flat angles C4'-P-C4' energy: -33.906
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -569.695097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.695097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.840282 (E_RNA)
where:
Base-Base interactions energy: -411.429
where: short stacking energy: -157.561
Base-Backbone interact. energy: -0.030
local terms energy: -159.986330
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -35.885
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -48.121
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -555.562212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.562212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.853443 (E_RNA)
where:
Base-Base interactions energy: -405.699
where: short stacking energy: -158.358
Base-Backbone interact. energy: -0.220
local terms energy: -150.835877
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -44.177
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -543.786264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.786264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.121015 (E_RNA)
where:
Base-Base interactions energy: -399.230
where: short stacking energy: -157.777
Base-Backbone interact. energy: -0.009
local terms energy: -144.882351
where:
bonds (distance) C4'-P energy: -20.364
bonds (distance) P-C4' energy: -18.539
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -49.026
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: 3
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -546.988479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.988479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.642064 (E_RNA)
where:
Base-Base interactions energy: -400.630
where: short stacking energy: -164.977
Base-Backbone interact. energy: 0.531
local terms energy: -147.543344
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -25.962
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -47.612
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: 8, replica: 8
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -531.759700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.759700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.399554 (E_RNA)
where:
Base-Base interactions energy: -388.388
where: short stacking energy: -153.029
Base-Backbone interact. energy: -0.012
local terms energy: -144.893338
where:
bonds (distance) C4'-P energy: -19.967
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -28.888
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: -42.934
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -496.929597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.929597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.262745 (E_RNA)
where:
Base-Base interactions energy: -392.262
where: short stacking energy: -153.791
Base-Backbone interact. energy: -0.005
local terms energy: -105.036507
where:
bonds (distance) C4'-P energy: -11.834
bonds (distance) P-C4' energy: -14.041
flat angles C4'-P-C4' energy: -22.103
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -45.577
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -456.856865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.856865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.954837 (E_RNA)
where:
Base-Base interactions energy: -335.087
where: short stacking energy: -120.961
Base-Backbone interact. energy: 0.371
local terms energy: -122.239110
where:
bonds (distance) C4'-P energy: -11.584
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -31.175
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -591.248696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.248696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.446857 (E_RNA)
where:
Base-Base interactions energy: -423.154
where: short stacking energy: -165.865
Base-Backbone interact. energy: -0.609
local terms energy: -169.416045
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -32.046
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -49.341
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -571.956169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.956169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.174606 (E_RNA)
where:
Base-Base interactions energy: -407.692
where: short stacking energy: -160.093
Base-Backbone interact. energy: -0.160
local terms energy: -164.322955
where:
bonds (distance) C4'-P energy: -32.549
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -33.874
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -49.509
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: 406
Temperature: 1.000000
Total energy: -578.880486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.880486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.965130 (E_RNA)
where:
Base-Base interactions energy: -420.121
where: short stacking energy: -165.994
Base-Backbone interact. energy: -0.273
local terms energy: -158.570680
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -32.852
flat angles P-C4'-P energy: -23.983
tors. eta vs tors. theta energy: -49.673
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: 2
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -566.620937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.620937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.788642 (E_RNA)
where:
Base-Base interactions energy: -412.892
where: short stacking energy: -162.875
Base-Backbone interact. energy: -0.001
local terms energy: -153.896066
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -24.114
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -46.890
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: 5, replica: 5
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -560.175928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.175928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.404045 (E_RNA)
where:
Base-Base interactions energy: -401.288
where: short stacking energy: -160.083
Base-Backbone interact. energy: 0.228
local terms energy: -159.344394
where:
bonds (distance) C4'-P energy: -20.129
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -28.558
tors. eta vs tors. theta energy: -49.840
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: 10
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -545.388459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.388459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.011254 (E_RNA)
where:
Base-Base interactions energy: -408.082
where: short stacking energy: -168.481
Base-Backbone interact. energy: -0.007
local terms energy: -137.921895
where:
bonds (distance) C4'-P energy: -29.890
bonds (distance) P-C4' energy: -19.835
flat angles C4'-P-C4' energy: -25.347
flat angles P-C4'-P energy: -17.050
tors. eta vs tors. theta energy: -45.799
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: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -541.116470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.116470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.930539 (E_RNA)
where:
Base-Base interactions energy: -394.718
where: short stacking energy: -149.691
Base-Backbone interact. energy: -0.845
local terms energy: -146.368211
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 0.814 (S_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: 406
Temperature: 1.250000
Total energy: -537.462533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.462533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.626329 (E_RNA)
where:
Base-Base interactions energy: -394.223
where: short stacking energy: -156.378
Base-Backbone interact. energy: -0.090
local terms energy: -143.547999
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -29.151
flat angles C4'-P-C4' energy: -24.360
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -45.061
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -514.887085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.887085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.416758 (E_RNA)
where:
Base-Base interactions energy: -380.993
where: short stacking energy: -151.124
Base-Backbone interact. energy: -0.419
local terms energy: -134.004830
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -41.414
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: 9
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -455.176612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.176612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.912724 (E_RNA)
where:
Base-Base interactions energy: -340.587
where: short stacking energy: -127.335
Base-Backbone interact. energy: -0.305
local terms energy: -117.021439
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -18.928
flat angles C4'-P-C4' energy: -20.658
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -32.488
Dist. restrs. and SS energy: 2.736 (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: 4
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -591.721915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.721915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.771778 (E_RNA)
where:
Base-Base interactions energy: -425.838
where: short stacking energy: -167.851
Base-Backbone interact. energy: -0.000
local terms energy: -165.933341
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -26.655
tors. eta vs tors. theta energy: -45.921
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: 2, replica: 7
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -590.724126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.724126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.779777 (E_RNA)
where:
Base-Base interactions energy: -431.404
where: short stacking energy: -168.910
Base-Backbone interact. energy: -0.096
local terms energy: -159.280275
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -26.508
tors. eta vs tors. theta energy: -48.241
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: 6
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -579.486449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.486449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.684320 (E_RNA)
where:
Base-Base interactions energy: -422.767
where: short stacking energy: -161.543
Base-Backbone interact. energy: -0.046
local terms energy: -156.871027
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -27.619
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -45.645
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: 5
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -565.796425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.796425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.003246 (E_RNA)
where:
Base-Base interactions energy: -414.648
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.463
local terms energy: -150.892229
where:
bonds (distance) C4'-P energy: -26.092
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -34.707
flat angles P-C4'-P energy: -18.753
tors. eta vs tors. theta energy: -45.786
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: 2
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -559.291581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.291581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.602898 (E_RNA)
where:
Base-Base interactions energy: -409.038
where: short stacking energy: -160.931
Base-Backbone interact. energy: -0.001
local terms energy: -150.896293
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -44.313
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -545.825323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.825323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.048737 (E_RNA)
where:
Base-Base interactions energy: -402.037
where: short stacking energy: -153.311
Base-Backbone interact. energy: -0.088
local terms energy: -143.924153
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -22.504
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -42.650
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: 7, replica: 10
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -537.432759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.432759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.230693 (E_RNA)
where:
Base-Base interactions energy: -388.820
where: short stacking energy: -153.123
Base-Backbone interact. energy: -0.096
local terms energy: -149.314824
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 0.798 (S_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: 407
Temperature: 1.250000
Total energy: -538.360070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.360070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.589466 (E_RNA)
where:
Base-Base interactions energy: -394.354
where: short stacking energy: -159.827
Base-Backbone interact. energy: -0.239
local terms energy: -144.881049
where:
bonds (distance) C4'-P energy: -21.633
bonds (distance) P-C4' energy: -18.778
flat angles C4'-P-C4' energy: -32.250
flat angles P-C4'-P energy: -28.725
tors. eta vs tors. theta energy: -43.496
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -509.824269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.824269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.925687 (E_RNA)
where:
Base-Base interactions energy: -375.195
where: short stacking energy: -145.188
Base-Backbone interact. energy: 0.161
local terms energy: -135.891327
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -41.742
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -451.026948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.026948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.595124 (E_RNA)
where:
Base-Base interactions energy: -336.055
where: short stacking energy: -122.749
Base-Backbone interact. energy: -0.145
local terms energy: -119.395089
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -33.210
Dist. restrs. and SS energy: 4.568 (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: 7
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -578.493086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.936751 (E_RNA)
where:
Base-Base interactions energy: -416.977
where: short stacking energy: -169.642
Base-Backbone interact. energy: -0.127
local terms energy: -162.621611
where:
bonds (distance) C4'-P energy: -32.190
bonds (distance) P-C4' energy: -25.878
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -49.253
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -573.517459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.517459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.856911 (E_RNA)
where:
Base-Base interactions energy: -416.963
where: short stacking energy: -160.713
Base-Backbone interact. energy: -0.014
local terms energy: -156.879629
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -22.637
tors. eta vs tors. theta energy: -49.544
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: 3, replica: 5
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -575.120972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.120972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.519217 (E_RNA)
where:
Base-Base interactions energy: -419.099
where: short stacking energy: -168.629
Base-Backbone interact. energy: -0.224
local terms energy: -156.195831
where:
bonds (distance) C4'-P energy: -23.779
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -32.946
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -47.815
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: 4, replica: 6
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -563.905127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.905127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.429470 (E_RNA)
where:
Base-Base interactions energy: -406.817
where: short stacking energy: -160.692
Base-Backbone interact. energy: -0.000
local terms energy: -158.345025
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -23.983
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -25.607
tors. eta vs tors. theta energy: -48.893
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -566.452257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.452257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.741903 (E_RNA)
where:
Base-Base interactions energy: -424.463
where: short stacking energy: -168.929
Base-Backbone interact. energy: -0.239
local terms energy: -142.039481
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -44.272
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: 8
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -549.668485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.668485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.806878 (E_RNA)
where:
Base-Base interactions energy: -400.690
where: short stacking energy: -156.548
Base-Backbone interact. energy: -0.013
local terms energy: -149.104538
where:
bonds (distance) C4'-P energy: -21.365
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -45.606
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: 3
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -555.521145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.521145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.612429 (E_RNA)
where:
Base-Base interactions energy: -396.277
where: short stacking energy: -152.986
Base-Backbone interact. energy: -0.042
local terms energy: -159.636898
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -48.270
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -539.603423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.603423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.841155 (E_RNA)
where:
Base-Base interactions energy: -400.016
where: short stacking energy: -149.628
Base-Backbone interact. energy: -0.002
local terms energy: -139.823285
where:
bonds (distance) C4'-P energy: -23.604
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -43.338
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: 9, replica: 1
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -491.324826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.489043 (E_RNA)
where:
Base-Base interactions energy: -364.236
where: short stacking energy: -135.920
Base-Backbone interact. energy: -0.496
local terms energy: -126.981608
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -23.651
flat angles C4'-P-C4' energy: -26.558
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -37.466
Dist. restrs. and SS energy: 0.164 (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: 9
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -450.468880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.468880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.542761 (E_RNA)
where:
Base-Base interactions energy: -333.354
where: short stacking energy: -125.642
Base-Backbone interact. energy: 0.123
local terms energy: -120.311577
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -24.267
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -29.898
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -584.783364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.783364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.099701 (E_RNA)
where:
Base-Base interactions energy: -430.040
where: short stacking energy: -166.944
Base-Backbone interact. energy: -0.043
local terms energy: -157.065088
where:
bonds (distance) C4'-P energy: -25.583
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -29.602
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -48.600
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -574.467779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.467779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.500466 (E_RNA)
where:
Base-Base interactions energy: -419.183
where: short stacking energy: -166.797
Base-Backbone interact. energy: 2.266
local terms energy: -157.583438
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -27.832
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -50.124
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: 409
Temperature: 1.000000
Total energy: -579.959728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.959728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.989767 (E_RNA)
where:
Base-Base interactions energy: -416.855
where: short stacking energy: -163.199
Base-Backbone interact. energy: -0.002
local terms energy: -163.132428
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -46.648
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -575.661515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.661515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.035876 (E_RNA)
where:
Base-Base interactions energy: -424.265
where: short stacking energy: -174.428
Base-Backbone interact. energy: -0.164
local terms energy: -151.606301
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -21.524
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -50.932
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: 6
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -557.086846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.086846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.193891 (E_RNA)
where:
Base-Base interactions energy: -399.712
where: short stacking energy: -153.568
Base-Backbone interact. energy: -0.208
local terms energy: -161.709414
where:
bonds (distance) C4'-P energy: -29.644
bonds (distance) P-C4' energy: -26.269
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -48.569
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.435 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -553.002204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.002204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.839362 (E_RNA)
where:
Base-Base interactions energy: -411.397
where: short stacking energy: -168.345
Base-Backbone interact. energy: 1.380
local terms energy: -143.821713
where:
bonds (distance) C4'-P energy: -20.301
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -42.403
Dist. restrs. and SS energy: 0.837 (S_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: 409
Temperature: 1.200000
Total energy: -536.812997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.812997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.371081 (E_RNA)
where:
Base-Base interactions energy: -401.773
where: short stacking energy: -153.296
Base-Backbone interact. energy: -0.011
local terms energy: -135.624042
where:
bonds (distance) C4'-P energy: -16.706
bonds (distance) P-C4' energy: -24.481
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -46.157
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -513.899410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.899410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.108498 (E_RNA)
where:
Base-Base interactions energy: -380.893
where: short stacking energy: -140.418
Base-Backbone interact. energy: -0.390
local terms energy: -133.176460
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -27.698
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -35.496
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -520.399058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.399058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.895896 (E_RNA)
where:
Base-Base interactions energy: -379.837
where: short stacking energy: -144.692
Base-Backbone interact. energy: -0.008
local terms energy: -141.050919
where:
bonds (distance) C4'-P energy: -22.317
bonds (distance) P-C4' energy: -25.406
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -40.831
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: 10, replica: 9
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -438.711841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.711841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.414482 (E_RNA)
where:
Base-Base interactions energy: -327.957
where: short stacking energy: -119.634
Base-Backbone interact. energy: -0.414
local terms energy: -112.044116
where:
bonds (distance) C4'-P energy: -14.906
bonds (distance) P-C4' energy: -16.557
flat angles C4'-P-C4' energy: -28.180
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 1.703 (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: 4
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -592.717505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.717505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.068586 (E_RNA)
where:
Base-Base interactions energy: -422.088
where: short stacking energy: -164.181
Base-Backbone interact. energy: -0.002
local terms energy: -170.987081
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -32.575
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -50.629
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -581.306839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.332544 (E_RNA)
where:
Base-Base interactions energy: -423.650
where: short stacking energy: -165.024
Base-Backbone interact. energy: -0.914
local terms energy: -157.025082
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -48.192
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -565.591599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.591599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.873116 (E_RNA)
where:
Base-Base interactions energy: -413.272
where: short stacking energy: -160.467
Base-Backbone interact. energy: -0.042
local terms energy: -152.559053
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -27.542
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -47.268
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: 4, replica: 2
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -570.351970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.351970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.611770 (E_RNA)
where:
Base-Base interactions energy: -413.516
where: short stacking energy: -165.877
Base-Backbone interact. energy: -0.024
local terms energy: -158.150176
where:
bonds (distance) C4'-P energy: -21.892
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -36.037
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -47.317
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -567.387935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.387935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.647536 (E_RNA)
where:
Base-Base interactions energy: -407.959
where: short stacking energy: -156.604
Base-Backbone interact. energy: -0.304
local terms energy: -159.384043
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -44.671
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: 6, replica: 6
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -560.245245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.245245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.447299 (E_RNA)
where:
Base-Base interactions energy: -402.710
where: short stacking energy: -158.171
Base-Backbone interact. energy: -0.234
local terms energy: -157.503403
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -48.026
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: 7, replica: 3
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -542.371562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.371562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.908629 (E_RNA)
where:
Base-Base interactions energy: -400.896
where: short stacking energy: -161.077
Base-Backbone interact. energy: -0.002
local terms energy: -143.657556
where:
bonds (distance) C4'-P energy: -17.143
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -522.895279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.895279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.393480 (E_RNA)
where:
Base-Base interactions energy: -398.596
where: short stacking energy: -153.454
Base-Backbone interact. energy: 0.571
local terms energy: -126.398975
where:
bonds (distance) C4'-P energy: -19.788
bonds (distance) P-C4' energy: -25.287
flat angles C4'-P-C4' energy: -25.808
flat angles P-C4'-P energy: -11.242
tors. eta vs tors. theta energy: -44.274
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -513.093058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.093058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.461284 (E_RNA)
where:
Base-Base interactions energy: -377.638
where: short stacking energy: -140.540
Base-Backbone interact. energy: -0.018
local terms energy: -135.805964
where:
bonds (distance) C4'-P energy: -22.051
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -42.882
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: 10, replica: 9
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -445.344605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.344605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.912416 (E_RNA)
where:
Base-Base interactions energy: -337.238
where: short stacking energy: -126.311
Base-Backbone interact. energy: 0.315
local terms energy: -111.989144
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -18.357
flat angles C4'-P-C4' energy: -23.077
flat angles P-C4'-P energy: -13.263
tors. eta vs tors. theta energy: -33.300
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: 1, replica: 4
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -596.545947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.545947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -596.651708 (E_RNA)
where:
Base-Base interactions energy: -432.548
where: short stacking energy: -168.859
Base-Backbone interact. energy: -0.062
local terms energy: -164.884740
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -27.636
tors. eta vs tors. theta energy: -48.668
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -586.652308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.652308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.830717 (E_RNA)
where:
Base-Base interactions energy: -426.832
where: short stacking energy: -166.789
Base-Backbone interact. energy: -0.474
local terms energy: -159.525111
where:
bonds (distance) C4'-P energy: -31.162
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -50.543
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: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -564.488982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.488982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.713205 (E_RNA)
where:
Base-Base interactions energy: -408.361
where: short stacking energy: -154.075
Base-Backbone interact. energy: -0.301
local terms energy: -156.051001
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -27.800
tors. eta vs tors. theta energy: -46.022
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: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -567.674838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.674838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.777386 (E_RNA)
where:
Base-Base interactions energy: -407.600
where: short stacking energy: -161.412
Base-Backbone interact. energy: -0.240
local terms energy: -159.937969
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -49.824
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: 2
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -559.117562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.117562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.554160 (E_RNA)
where:
Base-Base interactions energy: -401.063
where: short stacking energy: -159.494
Base-Backbone interact. energy: -0.172
local terms energy: -158.319272
where:
bonds (distance) C4'-P energy: -24.613
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -50.037
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -546.445480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.445480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.584364 (E_RNA)
where:
Base-Base interactions energy: -407.816
where: short stacking energy: -160.219
Base-Backbone interact. energy: -0.726
local terms energy: -139.433545
where:
bonds (distance) C4'-P energy: -19.362
bonds (distance) P-C4' energy: -22.695
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -47.305
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -546.838630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.838630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.573347 (E_RNA)
where:
Base-Base interactions energy: -406.274
where: short stacking energy: -161.030
Base-Backbone interact. energy: -0.124
local terms energy: -141.175685
where:
bonds (distance) C4'-P energy: -19.386
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -24.342
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -48.459
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: 8, replica: 10
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -526.777099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.777099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.878592 (E_RNA)
where:
Base-Base interactions energy: -396.127
where: short stacking energy: -153.367
Base-Backbone interact. energy: 0.389
local terms energy: -131.140892
where:
bonds (distance) C4'-P energy: -16.500
bonds (distance) P-C4' energy: -17.794
flat angles C4'-P-C4' energy: -32.780
flat angles P-C4'-P energy: -18.263
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -527.108374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.108374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.627021 (E_RNA)
where:
Base-Base interactions energy: -383.732
where: short stacking energy: -149.669
Base-Backbone interact. energy: -0.006
local terms energy: -143.889046
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -30.735
flat angles C4'-P-C4' energy: -27.133
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -43.629
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: 411
Temperature: 1.350000
Total energy: -458.696381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.696381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.687666 (E_RNA)
where:
Base-Base interactions energy: -324.891
where: short stacking energy: -120.080
Base-Backbone interact. energy: 1.135
local terms energy: -136.930997
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -33.348
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -34.630
Dist. restrs. and SS energy: 1.991 (S_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: 412
Temperature: 0.900000
Total energy: -592.210475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.210475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.288957 (E_RNA)
where:
Base-Base interactions energy: -432.620
where: short stacking energy: -177.203
Base-Backbone interact. energy: -0.288
local terms energy: -159.380191
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -33.105
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -50.667
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -580.779757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.779757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.172523 (E_RNA)
where:
Base-Base interactions energy: -417.848
where: short stacking energy: -165.148
Base-Backbone interact. energy: -0.000
local terms energy: -163.786922
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -26.242
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -578.635669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.635669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.981238 (E_RNA)
where:
Base-Base interactions energy: -414.993
where: short stacking energy: -167.192
Base-Backbone interact. energy: -0.129
local terms energy: -163.860080
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -26.370
tors. eta vs tors. theta energy: -50.490
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: 5
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -572.356500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.356500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.487268 (E_RNA)
where:
Base-Base interactions energy: -415.446
where: short stacking energy: -162.876
Base-Backbone interact. energy: -0.000
local terms energy: -157.323156
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -46.985
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -561.984377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.984377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.313480 (E_RNA)
where:
Base-Base interactions energy: -414.687
where: short stacking energy: -159.590
Base-Backbone interact. energy: -0.002
local terms energy: -147.624584
where:
bonds (distance) C4'-P energy: -26.317
bonds (distance) P-C4' energy: -25.509
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -19.694
tors. eta vs tors. theta energy: -46.510
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: 2
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -547.497412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.497412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.130289 (E_RNA)
where:
Base-Base interactions energy: -405.373
where: short stacking energy: -158.214
Base-Backbone interact. energy: -0.368
local terms energy: -142.732097
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -554.531345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.531345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.927121 (E_RNA)
where:
Base-Base interactions energy: -403.679
where: short stacking energy: -164.968
Base-Backbone interact. energy: -0.302
local terms energy: -150.946383
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -24.124
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -16.948
tors. eta vs tors. theta energy: -48.649
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: 10
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -549.125907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.125907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.899257 (E_RNA)
where:
Base-Base interactions energy: -393.567
where: short stacking energy: -157.812
Base-Backbone interact. energy: -0.796
local terms energy: -155.535960
where:
bonds (distance) C4'-P energy: -30.514
bonds (distance) P-C4' energy: -23.068
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -48.873
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: 9, replica: 1
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -520.126861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.126861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.617620 (E_RNA)
where:
Base-Base interactions energy: -378.215
where: short stacking energy: -145.327
Base-Backbone interact. energy: -0.005
local terms energy: -142.397945
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -18.693
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -16.941
tors. eta vs tors. theta energy: -47.803
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: 10, replica: 9
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -448.812988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.812988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.978268 (E_RNA)
where:
Base-Base interactions energy: -336.565
where: short stacking energy: -132.363
Base-Backbone interact. energy: -0.273
local terms energy: -114.139671
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -15.249
flat angles C4'-P-C4' energy: -18.407
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -34.207
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -584.230874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.230874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.368676 (E_RNA)
where:
Base-Base interactions energy: -424.297
where: short stacking energy: -167.776
Base-Backbone interact. energy: -0.000
local terms energy: -160.654632
where:
bonds (distance) C4'-P energy: -27.724
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -45.699
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -591.661042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.661042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.774511 (E_RNA)
where:
Base-Base interactions energy: -422.888
where: short stacking energy: -168.427
Base-Backbone interact. energy: -0.006
local terms energy: -168.880271
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -52.455
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: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -573.378600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.378600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.813727 (E_RNA)
where:
Base-Base interactions energy: -420.198
where: short stacking energy: -168.350
Base-Backbone interact. energy: -0.291
local terms energy: -153.324250
where:
bonds (distance) C4'-P energy: -29.905
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -20.658
tors. eta vs tors. theta energy: -48.404
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: 413
Temperature: 1.050000
Total energy: -558.538926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.538926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.668954 (E_RNA)
where:
Base-Base interactions energy: -416.715
where: short stacking energy: -161.588
Base-Backbone interact. energy: -0.042
local terms energy: -142.779222
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -24.178
flat angles C4'-P-C4' energy: -27.210
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -46.496
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -552.146585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.146585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.728383 (E_RNA)
where:
Base-Base interactions energy: -404.975
where: short stacking energy: -157.889
Base-Backbone interact. energy: -0.094
local terms energy: -147.659076
where:
bonds (distance) C4'-P energy: -15.876
bonds (distance) P-C4' energy: -25.438
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -46.880
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: 6
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -563.040319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.040319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.533244 (E_RNA)
where:
Base-Base interactions energy: -410.122
where: short stacking energy: -163.480
Base-Backbone interact. energy: -0.006
local terms energy: -153.405445
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -23.256
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -46.915
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: 7, replica: 2
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -536.304025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.304025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.335993 (E_RNA)
where:
Base-Base interactions energy: -392.607
where: short stacking energy: -152.247
Base-Backbone interact. energy: -0.250
local terms energy: -145.022623
where:
bonds (distance) C4'-P energy: -20.545
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -44.242
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -535.146985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.146985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.033218 (E_RNA)
where:
Base-Base interactions energy: -393.019
where: short stacking energy: -154.506
Base-Backbone interact. energy: -0.291
local terms energy: -142.723253
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -46.149
Dist. restrs. and SS energy: 0.886 (S_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: 413
Temperature: 1.300000
Total energy: -518.452924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.452924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.125361 (E_RNA)
where:
Base-Base interactions energy: -384.533
where: short stacking energy: -146.662
Base-Backbone interact. energy: 0.953
local terms energy: -135.545772
where:
bonds (distance) C4'-P energy: -19.910
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -22.918
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -44.410
Dist. restrs. and SS energy: 0.672 (S_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: 413
Temperature: 1.350000
Total energy: -462.677849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.677849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.849466 (E_RNA)
where:
Base-Base interactions energy: -339.994
where: short stacking energy: -124.780
Base-Backbone interact. energy: 0.369
local terms energy: -124.224670
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -24.696
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -30.889
Dist. restrs. and SS energy: 1.172 (S_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: 414
Temperature: 0.900000
Total energy: -588.392037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.392037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.747172 (E_RNA)
where:
Base-Base interactions energy: -423.017
where: short stacking energy: -166.171
Base-Backbone interact. energy: -0.001
local terms energy: -165.729535
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -27.488
tors. eta vs tors. theta energy: -46.687
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: 7
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -583.967583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.967583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.232930 (E_RNA)
where:
Base-Base interactions energy: -424.725
where: short stacking energy: -166.798
Base-Backbone interact. energy: -0.001
local terms energy: -159.779821
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -37.895
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -592.908398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.908398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.120606 (E_RNA)
where:
Base-Base interactions energy: -426.973
where: short stacking energy: -168.339
Base-Backbone interact. energy: -0.001
local terms energy: -166.146581
where:
bonds (distance) C4'-P energy: -23.917
bonds (distance) P-C4' energy: -33.000
flat angles C4'-P-C4' energy: -34.402
flat angles P-C4'-P energy: -26.527
tors. eta vs tors. theta energy: -48.300
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -567.716005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.716005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.285658 (E_RNA)
where:
Base-Base interactions energy: -411.605
where: short stacking energy: -167.014
Base-Backbone interact. energy: -0.023
local terms energy: -156.658313
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -48.970
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: 5, replica: 5
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -561.328784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.328784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.715504 (E_RNA)
where:
Base-Base interactions energy: -406.880
where: short stacking energy: -160.744
Base-Backbone interact. energy: -0.001
local terms energy: -154.833901
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -45.385
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: 6
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -548.207261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.207261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.615180 (E_RNA)
where:
Base-Base interactions energy: -390.957
where: short stacking energy: -148.515
Base-Backbone interact. energy: -0.039
local terms energy: -157.826868
where:
bonds (distance) C4'-P energy: -31.313
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -44.925
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -547.906221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.906221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.112272 (E_RNA)
where:
Base-Base interactions energy: -397.220
where: short stacking energy: -157.192
Base-Backbone interact. energy: -0.015
local terms energy: -150.877340
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -45.427
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: 414
Temperature: 1.250000
Total energy: -532.015783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.816598 (E_RNA)
where:
Base-Base interactions energy: -392.282
where: short stacking energy: -153.438
Base-Backbone interact. energy: 0.901
local terms energy: -141.435362
where:
bonds (distance) C4'-P energy: -22.339
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -30.656
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -43.573
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: 9, replica: 1
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -526.333822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.333822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.121337 (E_RNA)
where:
Base-Base interactions energy: -384.597
where: short stacking energy: -147.271
Base-Backbone interact. energy: -0.053
local terms energy: -142.470948
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -22.759
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -19.161
tors. eta vs tors. theta energy: -44.114
Dist. restrs. and SS energy: 0.788 (S_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: -445.039382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.039382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.228028 (E_RNA)
where:
Base-Base interactions energy: -325.361
where: short stacking energy: -119.072
Base-Backbone interact. energy: -0.285
local terms energy: -121.582529
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -25.005
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -26.878
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -587.592785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.592785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.991095 (E_RNA)
where:
Base-Base interactions energy: -428.353
where: short stacking energy: -170.982
Base-Backbone interact. energy: -0.588
local terms energy: -159.050979
where:
bonds (distance) C4'-P energy: -23.293
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -34.533
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -50.394
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: 2, replica: 7
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -569.845226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.845226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.983569 (E_RNA)
where:
Base-Base interactions energy: -406.102
where: short stacking energy: -155.103
Base-Backbone interact. energy: -0.105
local terms energy: -163.776464
where:
bonds (distance) C4'-P energy: -27.308
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -33.277
flat angles P-C4'-P energy: -28.175
tors. eta vs tors. theta energy: -48.078
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: 4
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -566.424234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.424234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.569964 (E_RNA)
where:
Base-Base interactions energy: -414.539
where: short stacking energy: -154.818
Base-Backbone interact. energy: -0.001
local terms energy: -152.030246
where:
bonds (distance) C4'-P energy: -20.443
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -46.106
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: 415
Temperature: 1.050000
Total energy: -567.112816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.112816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.291945 (E_RNA)
where:
Base-Base interactions energy: -415.333
where: short stacking energy: -158.603
Base-Backbone interact. energy: -0.133
local terms energy: -151.826403
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -29.943
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -42.711
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: 5, replica: 5
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -551.282015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.282015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.178886 (E_RNA)
where:
Base-Base interactions energy: -399.892
where: short stacking energy: -150.879
Base-Backbone interact. energy: -0.213
local terms energy: -152.096872
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -45.166
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -555.783143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.783143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.055765 (E_RNA)
where:
Base-Base interactions energy: -411.149
where: short stacking energy: -164.283
Base-Backbone interact. energy: -0.003
local terms energy: -144.903815
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -21.728
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -45.355
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: 7, replica: 10
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -528.179583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.179583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.502678 (E_RNA)
where:
Base-Base interactions energy: -380.785
where: short stacking energy: -153.353
Base-Backbone interact. energy: -0.003
local terms energy: -150.714899
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -34.195
flat angles C4'-P-C4' energy: -27.944
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -46.578
Dist. restrs. and SS energy: 3.323 (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: 2
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -519.874517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.874517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.286603 (E_RNA)
where:
Base-Base interactions energy: -376.473
where: short stacking energy: -143.158
Base-Backbone interact. energy: -0.001
local terms energy: -144.812429
where:
bonds (distance) C4'-P energy: -27.531
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -14.602
tors. eta vs tors. theta energy: -44.059
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: 9, replica: 1
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -509.200661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.200661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.430039 (E_RNA)
where:
Base-Base interactions energy: -372.837
where: short stacking energy: -135.859
Base-Backbone interact. energy: 0.668
local terms energy: -137.260777
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -21.828
flat angles C4'-P-C4' energy: -31.011
flat angles P-C4'-P energy: -19.777
tors. eta vs tors. theta energy: -42.490
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -436.543986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.543986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.918010 (E_RNA)
where:
Base-Base interactions energy: -333.341
where: short stacking energy: -116.718
Base-Backbone interact. energy: 1.009
local terms energy: -105.585569
where:
bonds (distance) C4'-P energy: -12.787
bonds (distance) P-C4' energy: -16.717
flat angles C4'-P-C4' energy: -26.092
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -29.643
Dist. restrs. and SS energy: 1.374 (S_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: 416
Temperature: 0.900000
Total energy: -576.503405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.503405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.882231 (E_RNA)
where:
Base-Base interactions energy: -420.459
where: short stacking energy: -166.721
Base-Backbone interact. energy: 0.069
local terms energy: -156.491834
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -22.532
tors. eta vs tors. theta energy: -48.972
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: 2, replica: 7
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -584.106439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.106439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.584239 (E_RNA)
where:
Base-Base interactions energy: -423.009
where: short stacking energy: -164.098
Base-Backbone interact. energy: -1.090
local terms energy: -160.485557
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -44.832
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: 3, replica: 4
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -580.919691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.919691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.967084 (E_RNA)
where:
Base-Base interactions energy: -424.193
where: short stacking energy: -167.860
Base-Backbone interact. energy: -0.003
local terms energy: -156.877845
where:
bonds (distance) C4'-P energy: -29.939
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -47.300
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -566.196673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.196673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.925444 (E_RNA)
where:
Base-Base interactions energy: -408.890
where: short stacking energy: -168.271
Base-Backbone interact. energy: -0.021
local terms energy: -158.964824
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -21.931
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -48.280
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -558.808963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.808963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.423210 (E_RNA)
where:
Base-Base interactions energy: -406.247
where: short stacking energy: -161.400
Base-Backbone interact. energy: -0.663
local terms energy: -153.186863
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -29.515
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -554.577176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.577176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.923580 (E_RNA)
where:
Base-Base interactions energy: -403.910
where: short stacking energy: -159.935
Base-Backbone interact. energy: -0.028
local terms energy: -150.985921
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -19.913
flat angles C4'-P-C4' energy: -29.569
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -49.031
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: 10
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -522.666082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.666082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.862969 (E_RNA)
where:
Base-Base interactions energy: -385.698
where: short stacking energy: -150.385
Base-Backbone interact. energy: -0.020
local terms energy: -137.145573
where:
bonds (distance) C4'-P energy: -15.737
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -28.399
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -42.034
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: 416
Temperature: 1.250000
Total energy: -524.016628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.016628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.733745 (E_RNA)
where:
Base-Base interactions energy: -380.308
where: short stacking energy: -140.234
Base-Backbone interact. energy: -0.010
local terms energy: -144.415885
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -18.508
flat angles C4'-P-C4' energy: -34.468
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -42.137
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: 9, replica: 9
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -447.343848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.343848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.681765 (E_RNA)
where:
Base-Base interactions energy: -334.420
where: short stacking energy: -118.259
Base-Backbone interact. energy: 0.304
local terms energy: -115.564960
where:
bonds (distance) C4'-P energy: -20.522
bonds (distance) P-C4' energy: -20.963
flat angles C4'-P-C4' energy: -31.045
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -29.049
Dist. restrs. and SS energy: 2.338 (S_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: 416
Temperature: 1.350000
Total energy: -510.846184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.846184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.250497 (E_RNA)
where:
Base-Base interactions energy: -370.049
where: short stacking energy: -139.516
Base-Backbone interact. energy: -0.035
local terms energy: -141.166802
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -23.146
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -41.326
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: 1, replica: 8
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -585.273757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.273757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.462904 (E_RNA)
where:
Base-Base interactions energy: -428.403
where: short stacking energy: -168.736
Base-Backbone interact. energy: -0.006
local terms energy: -157.053948
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -49.052
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: 417
Temperature: 0.950000
Total energy: -585.908335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.908335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.258443 (E_RNA)
where:
Base-Base interactions energy: -427.190
where: short stacking energy: -173.977
Base-Backbone interact. energy: -0.016
local terms energy: -159.052635
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -49.095
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: 3, replica: 7
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -574.053256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.053256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.189752 (E_RNA)
where:
Base-Base interactions energy: -410.124
where: short stacking energy: -160.075
Base-Backbone interact. energy: -0.001
local terms energy: -164.064595
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -33.803
flat angles C4'-P-C4' energy: -33.800
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -47.297
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: 6
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -569.496656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.496656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.836442 (E_RNA)
where:
Base-Base interactions energy: -417.911
where: short stacking energy: -165.024
Base-Backbone interact. energy: -0.314
local terms energy: -152.102585
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -23.787
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -47.611
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -556.053694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.053694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.508436 (E_RNA)
where:
Base-Base interactions energy: -408.669
where: short stacking energy: -156.038
Base-Backbone interact. energy: -0.051
local terms energy: -149.044405
where:
bonds (distance) C4'-P energy: -22.789
bonds (distance) P-C4' energy: -24.501
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -50.461
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -560.864055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.864055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.069894 (E_RNA)
where:
Base-Base interactions energy: -409.201
where: short stacking energy: -157.703
Base-Backbone interact. energy: -0.651
local terms energy: -151.217660
where:
bonds (distance) C4'-P energy: -26.208
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -46.613
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: 7, replica: 5
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -542.448644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.448644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.659493 (E_RNA)
where:
Base-Base interactions energy: -397.805
where: short stacking energy: -154.206
Base-Backbone interact. energy: -0.290
local terms energy: -144.564966
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -26.183
tors. eta vs tors. theta energy: -44.566
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: 2
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -534.641737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.641737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.933661 (E_RNA)
where:
Base-Base interactions energy: -392.375
where: short stacking energy: -149.259
Base-Backbone interact. energy: -0.003
local terms energy: -142.555878
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -25.430
tors. eta vs tors. theta energy: -43.985
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: 9, replica: 9
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -456.781918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.781918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.687426 (E_RNA)
where:
Base-Base interactions energy: -331.471
where: short stacking energy: -120.878
Base-Backbone interact. energy: -0.636
local terms energy: -126.580662
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -23.953
flat angles P-C4'-P energy: -17.322
tors. eta vs tors. theta energy: -33.218
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: 10, replica: 1
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -521.569583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.569583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.905158 (E_RNA)
where:
Base-Base interactions energy: -378.296
where: short stacking energy: -144.907
Base-Backbone interact. energy: -0.004
local terms energy: -143.604888
where:
bonds (distance) C4'-P energy: -19.871
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -45.570
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: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -584.873954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.873954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.016417 (E_RNA)
where:
Base-Base interactions energy: -421.658
where: short stacking energy: -169.104
Base-Backbone interact. energy: -0.623
local terms energy: -162.734941
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -35.606
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -49.646
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: 8
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -571.045236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.045236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.208121 (E_RNA)
where:
Base-Base interactions energy: -410.020
where: short stacking energy: -162.368
Base-Backbone interact. energy: -0.321
local terms energy: -160.866992
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -30.998
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -46.315
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: 6
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -578.902630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.902630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.005504 (E_RNA)
where:
Base-Base interactions energy: -427.627
where: short stacking energy: -169.634
Base-Backbone interact. energy: -0.002
local terms energy: -151.376687
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -49.485
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: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -578.386467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.386467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.572984 (E_RNA)
where:
Base-Base interactions energy: -418.357
where: short stacking energy: -171.143
Base-Backbone interact. energy: -0.215
local terms energy: -160.001653
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -49.296
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: 10
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -551.665640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.665640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.922973 (E_RNA)
where:
Base-Base interactions energy: -404.380
where: short stacking energy: -157.545
Base-Backbone interact. energy: -0.003
local terms energy: -147.540147
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -44.346
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: 6, replica: 3
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -547.298496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.298496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.098063 (E_RNA)
where:
Base-Base interactions energy: -398.596
where: short stacking energy: -160.930
Base-Backbone interact. energy: -0.007
local terms energy: -149.495782
where:
bonds (distance) C4'-P energy: -26.769
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -42.171
Dist. restrs. and SS energy: 0.800 (S_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: 418
Temperature: 1.200000
Total energy: -556.116651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.116651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.249673 (E_RNA)
where:
Base-Base interactions energy: -414.283
where: short stacking energy: -161.168
Base-Backbone interact. energy: -0.025
local terms energy: -141.942506
where:
bonds (distance) C4'-P energy: -22.267
bonds (distance) P-C4' energy: -21.216
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -44.085
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: 418
Temperature: 1.250000
Total energy: -537.128407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.128407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.434988 (E_RNA)
where:
Base-Base interactions energy: -400.722
where: short stacking energy: -155.446
Base-Backbone interact. energy: -0.030
local terms energy: -136.683278
where:
bonds (distance) C4'-P energy: -23.072
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -30.816
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -41.628
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: 9, replica: 1
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -519.526428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.526428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.766708 (E_RNA)
where:
Base-Base interactions energy: -397.841
where: short stacking energy: -152.455
Base-Backbone interact. energy: -0.082
local terms energy: -121.844535
where:
bonds (distance) C4'-P energy: -18.798
bonds (distance) P-C4' energy: -16.427
flat angles C4'-P-C4' energy: -26.235
flat angles P-C4'-P energy: -17.699
tors. eta vs tors. theta energy: -42.685
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: 9
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -441.177714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.177714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.747350 (E_RNA)
where:
Base-Base interactions energy: -331.009
where: short stacking energy: -126.089
Base-Backbone interact. energy: -0.123
local terms energy: -115.615442
where:
bonds (distance) C4'-P energy: -22.899
bonds (distance) P-C4' energy: -16.795
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -30.041
Dist. restrs. and SS energy: 5.570 (S_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: 419
Temperature: 0.900000
Total energy: -582.195587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.430706 (E_RNA)
where:
Base-Base interactions energy: -421.473
where: short stacking energy: -169.081
Base-Backbone interact. energy: -0.011
local terms energy: -160.946279
where:
bonds (distance) C4'-P energy: -25.439
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -51.990
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: 2, replica: 8
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -582.485330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.485330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.554053 (E_RNA)
where:
Base-Base interactions energy: -419.879
where: short stacking energy: -167.341
Base-Backbone interact. energy: -0.001
local terms energy: -162.674896
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -36.925
flat angles P-C4'-P energy: -27.364
tors. eta vs tors. theta energy: -48.495
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: 3, replica: 6
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -566.699793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.699793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.054251 (E_RNA)
where:
Base-Base interactions energy: -414.611
where: short stacking energy: -164.360
Base-Backbone interact. energy: -0.006
local terms energy: -152.437093
where:
bonds (distance) C4'-P energy: -21.378
bonds (distance) P-C4' energy: -29.754
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -22.295
tors. eta vs tors. theta energy: -47.144
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: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -562.124510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.124510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.241218 (E_RNA)
where:
Base-Base interactions energy: -409.398
where: short stacking energy: -162.657
Base-Backbone interact. energy: -0.003
local terms energy: -152.840735
where:
bonds (distance) C4'-P energy: -23.660
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -34.645
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -46.757
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: 5, replica: 10
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -555.280029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.280029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.635168 (E_RNA)
where:
Base-Base interactions energy: -408.600
where: short stacking energy: -164.709
Base-Backbone interact. energy: -0.002
local terms energy: -147.032666
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -24.270
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -47.948
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: 419
Temperature: 1.150000
Total energy: -550.247475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.247475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.541752 (E_RNA)
where:
Base-Base interactions energy: -419.420
where: short stacking energy: -159.386
Base-Backbone interact. energy: -0.218
local terms energy: -131.741698
where:
bonds (distance) C4'-P energy: -13.849
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -45.162
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -548.758843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.758843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.188526 (E_RNA)
where:
Base-Base interactions energy: -402.611
where: short stacking energy: -160.640
Base-Backbone interact. energy: -0.007
local terms energy: -146.614671
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -22.954
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -46.160
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -540.230711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.230711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.659533 (E_RNA)
where:
Base-Base interactions energy: -387.427
where: short stacking energy: -154.803
Base-Backbone interact. energy: -0.014
local terms energy: -153.219009
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -32.034
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -45.293
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: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -514.882320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.882320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.155524 (E_RNA)
where:
Base-Base interactions energy: -377.330
where: short stacking energy: -141.669
Base-Backbone interact. energy: -1.020
local terms energy: -136.804833
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -26.570
flat angles C4'-P-C4' energy: -27.777
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -40.381
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: 10, replica: 9
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -436.233609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.233609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.656649 (E_RNA)
where:
Base-Base interactions energy: -319.866
where: short stacking energy: -111.421
Base-Backbone interact. energy: 5.080
local terms energy: -123.870392
where:
bonds (distance) C4'-P energy: -22.615
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -16.159
tors. eta vs tors. theta energy: -30.000
Dist. restrs. and SS energy: 2.423 (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: 8
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -590.438823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.438823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.744552 (E_RNA)
where:
Base-Base interactions energy: -422.093
where: short stacking energy: -171.957
Base-Backbone interact. energy: -0.236
local terms energy: -168.415175
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -32.188
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -51.643
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: 4
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -593.949510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.949510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.965629 (E_RNA)
where:
Base-Base interactions energy: -424.635
where: short stacking energy: -170.178
Base-Backbone interact. energy: -0.459
local terms energy: -168.871944
where:
bonds (distance) C4'-P energy: -28.693
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -51.226
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -566.185200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.185200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.485385 (E_RNA)
where:
Base-Base interactions energy: -413.075
where: short stacking energy: -163.759
Base-Backbone interact. energy: -0.038
local terms energy: -153.371848
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -28.929
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -46.201
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: 4, replica: 6
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -574.031725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.031725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.719453 (E_RNA)
where:
Base-Base interactions energy: -409.619
where: short stacking energy: -156.774
Base-Backbone interact. energy: -0.000
local terms energy: -165.728020
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -36.171
flat angles P-C4'-P energy: -26.805
tors. eta vs tors. theta energy: -47.386
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -566.359434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.359434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.413785 (E_RNA)
where:
Base-Base interactions energy: -411.418
where: short stacking energy: -154.910
Base-Backbone interact. energy: -0.006
local terms energy: -154.989890
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -27.673
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -44.749
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: 10
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -555.528067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.528067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.789857 (E_RNA)
where:
Base-Base interactions energy: -417.659
where: short stacking energy: -164.450
Base-Backbone interact. energy: -0.001
local terms energy: -138.130023
where:
bonds (distance) C4'-P energy: -16.929
bonds (distance) P-C4' energy: -26.205
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -19.866
tors. eta vs tors. theta energy: -47.046
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: 5
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -543.761511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.761511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.095860 (E_RNA)
where:
Base-Base interactions energy: -394.488
where: short stacking energy: -155.194
Base-Backbone interact. energy: -0.015
local terms energy: -149.593369
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -32.200
flat angles C4'-P-C4' energy: -28.032
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -44.011
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: 8, replica: 2
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -541.496290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.496290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.703673 (E_RNA)
where:
Base-Base interactions energy: -411.076
where: short stacking energy: -161.934
Base-Backbone interact. energy: -0.054
local terms energy: -130.574324
where:
bonds (distance) C4'-P energy: -20.415
bonds (distance) P-C4' energy: -14.732
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -43.165
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: 9, replica: 9
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -443.899895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.272202 (E_RNA)
where:
Base-Base interactions energy: -328.869
where: short stacking energy: -121.421
Base-Backbone interact. energy: -0.204
local terms energy: -120.198464
where:
bonds (distance) C4'-P energy: -28.927
bonds (distance) P-C4' energy: -16.758
flat angles C4'-P-C4' energy: -25.703
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -30.654
Dist. restrs. and SS energy: 5.372 (S_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: -511.458069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.458069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.100695 (E_RNA)
where:
Base-Base interactions energy: -380.732
where: short stacking energy: -147.283
Base-Backbone interact. energy: -0.127
local terms energy: -131.278526
where:
bonds (distance) C4'-P energy: -18.244
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -44.603
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -584.947592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.947592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.055792 (E_RNA)
where:
Base-Base interactions energy: -434.560
where: short stacking energy: -170.619
Base-Backbone interact. energy: -0.001
local terms energy: -150.494795
where:
bonds (distance) C4'-P energy: -20.069
bonds (distance) P-C4' energy: -20.081
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -26.009
tors. eta vs tors. theta energy: -51.643
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: 421
Temperature: 0.950000
Total energy: -582.569903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.569903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.683215 (E_RNA)
where:
Base-Base interactions energy: -423.781
where: short stacking energy: -168.399
Base-Backbone interact. energy: -0.001
local terms energy: -158.901680
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -34.967
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -47.256
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: 7
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -576.245170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.245170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.362755 (E_RNA)
where:
Base-Base interactions energy: -428.502
where: short stacking energy: -165.805
Base-Backbone interact. energy: -0.125
local terms energy: -148.347083
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -47.371
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -558.415760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.415760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.705903 (E_RNA)
where:
Base-Base interactions energy: -403.211
where: short stacking energy: -157.873
Base-Backbone interact. energy: -0.002
local terms energy: -155.493487
where:
bonds (distance) C4'-P energy: -30.425
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -46.644
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: 6
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -560.602725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.602725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.998280 (E_RNA)
where:
Base-Base interactions energy: -410.917
where: short stacking energy: -166.838
Base-Backbone interact. energy: -0.003
local terms energy: -150.078313
where:
bonds (distance) C4'-P energy: -22.971
bonds (distance) P-C4' energy: -29.579
flat angles C4'-P-C4' energy: -26.829
flat angles P-C4'-P energy: -22.423
tors. eta vs tors. theta energy: -48.275
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: 5
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -557.231806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.231806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.341303 (E_RNA)
where:
Base-Base interactions energy: -398.111
where: short stacking energy: -154.598
Base-Backbone interact. energy: -0.433
local terms energy: -158.797140
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -550.002371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.002371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.138317 (E_RNA)
where:
Base-Base interactions energy: -407.286
where: short stacking energy: -157.577
Base-Backbone interact. energy: -0.002
local terms energy: -142.850597
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -41.249
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -538.928037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.928037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.474098 (E_RNA)
where:
Base-Base interactions energy: -394.540
where: short stacking energy: -153.329
Base-Backbone interact. energy: -0.012
local terms energy: -144.922158
where:
bonds (distance) C4'-P energy: -20.634
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -45.885
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: 9
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -450.492197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.492197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.711290 (E_RNA)
where:
Base-Base interactions energy: -344.309
where: short stacking energy: -120.459
Base-Backbone interact. energy: 3.305
local terms energy: -110.707054
where:
bonds (distance) C4'-P energy: -22.015
bonds (distance) P-C4' energy: -16.707
flat angles C4'-P-C4' energy: -19.822
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -30.737
Dist. restrs. and SS energy: 1.219 (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: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -522.418264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.418264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.941959 (E_RNA)
where:
Base-Base interactions energy: -387.879
where: short stacking energy: -141.673
Base-Backbone interact. energy: -0.467
local terms energy: -134.595375
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -21.931
flat angles C4'-P-C4' energy: -25.439
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -46.166
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: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -591.933078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.933078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.019703 (E_RNA)
where:
Base-Base interactions energy: -430.494
where: short stacking energy: -168.057
Base-Backbone interact. energy: -0.124
local terms energy: -161.401697
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -27.562
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -50.654
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -574.306513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.306513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.553560 (E_RNA)
where:
Base-Base interactions energy: -418.110
where: short stacking energy: -169.966
Base-Backbone interact. energy: -0.128
local terms energy: -160.294571
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -25.392
flat angles C4'-P-C4' energy: -33.154
flat angles P-C4'-P energy: -26.757
tors. eta vs tors. theta energy: -47.532
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.979 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -571.410708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.410708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.707615 (E_RNA)
where:
Base-Base interactions energy: -420.506
where: short stacking energy: -164.673
Base-Backbone interact. energy: -0.297
local terms energy: -151.146660
where:
bonds (distance) C4'-P energy: -26.122
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -48.353
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -575.078923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.078923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.576061 (E_RNA)
where:
Base-Base interactions energy: -415.767
where: short stacking energy: -164.052
Base-Backbone interact. energy: -0.618
local terms energy: -160.156715
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -34.231
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -48.018
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -549.498815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.498815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.607150 (E_RNA)
where:
Base-Base interactions energy: -406.829
where: short stacking energy: -155.052
Base-Backbone interact. energy: -0.041
local terms energy: -143.221188
where:
bonds (distance) C4'-P energy: -26.129
bonds (distance) P-C4' energy: -18.874
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -26.146
tors. eta vs tors. theta energy: -43.930
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -552.387457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.387457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.575833 (E_RNA)
where:
Base-Base interactions energy: -408.023
where: short stacking energy: -157.649
Base-Backbone interact. energy: -0.003
local terms energy: -144.549698
where:
bonds (distance) C4'-P energy: -19.855
bonds (distance) P-C4' energy: -25.143
flat angles C4'-P-C4' energy: -27.215
flat angles P-C4'-P energy: -25.664
tors. eta vs tors. theta energy: -46.671
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: 2
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -537.924063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.924063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.066915 (E_RNA)
where:
Base-Base interactions energy: -400.408
where: short stacking energy: -154.901
Base-Backbone interact. energy: -0.003
local terms energy: -138.785114
where:
bonds (distance) C4'-P energy: -12.706
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -33.700
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -44.368
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -539.519572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.519572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.309019 (E_RNA)
where:
Base-Base interactions energy: -390.114
where: short stacking energy: -149.905
Base-Backbone interact. energy: -0.170
local terms energy: -150.024468
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -28.918
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -43.544
Dist. restrs. and SS energy: 0.789 (S_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: 422
Temperature: 1.300000
Total energy: -532.723160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.723160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.241427 (E_RNA)
where:
Base-Base interactions energy: -393.064
where: short stacking energy: -157.724
Base-Backbone interact. energy: -0.046
local terms energy: -140.131490
where:
bonds (distance) C4'-P energy: -16.434
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -22.191
tors. eta vs tors. theta energy: -46.721
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: 10, replica: 9
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -451.816074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.816074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.429941 (E_RNA)
where:
Base-Base interactions energy: -332.748
where: short stacking energy: -116.365
Base-Backbone interact. energy: -0.454
local terms energy: -121.228185
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -26.644
flat angles P-C4'-P energy: -9.128
tors. eta vs tors. theta energy: -29.492
Dist. restrs. and SS energy: 2.614 (S_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: 423
Temperature: 0.900000
Total energy: -591.654017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -591.654017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.880843 (E_RNA)
where:
Base-Base interactions energy: -418.290
where: short stacking energy: -162.924
Base-Backbone interact. energy: -0.000
local terms energy: -173.883289
where:
bonds (distance) C4'-P energy: -31.976
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -35.609
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -53.016
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -573.010742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.010742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.217427 (E_RNA)
where:
Base-Base interactions energy: -421.311
where: short stacking energy: -165.711
Base-Backbone interact. energy: -0.003
local terms energy: -151.902467
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -20.106
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -26.057
tors. eta vs tors. theta energy: -47.954
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: 3, replica: 8
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -583.524382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.524382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -583.704704 (E_RNA)
where:
Base-Base interactions energy: -421.440
where: short stacking energy: -162.745
Base-Backbone interact. energy: -0.081
local terms energy: -162.183230
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -27.005
tors. eta vs tors. theta energy: -47.366
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: 5
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -560.142440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.142440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.301140 (E_RNA)
where:
Base-Base interactions energy: -408.534
where: short stacking energy: -155.436
Base-Backbone interact. energy: -0.200
local terms energy: -151.567321
where:
bonds (distance) C4'-P energy: -23.399
bonds (distance) P-C4' energy: -25.420
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -47.060
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: 423
Temperature: 1.100000
Total energy: -544.723142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.723142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.006295 (E_RNA)
where:
Base-Base interactions energy: -395.001
where: short stacking energy: -145.609
Base-Backbone interact. energy: -0.006
local terms energy: -150.556647
where:
bonds (distance) C4'-P energy: -26.538
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -42.694
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -562.661730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.661730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.175729 (E_RNA)
where:
Base-Base interactions energy: -407.897
where: short stacking energy: -157.905
Base-Backbone interact. energy: -0.016
local terms energy: -155.263540
where:
bonds (distance) C4'-P energy: -26.984
bonds (distance) P-C4' energy: -27.053
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -46.162
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: 7, replica: 2
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -536.965956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.965956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.264642 (E_RNA)
where:
Base-Base interactions energy: -389.965
where: short stacking energy: -153.344
Base-Backbone interact. energy: -0.018
local terms energy: -147.607750
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -33.117
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -46.167
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -535.039911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.039911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.568099 (E_RNA)
where:
Base-Base interactions energy: -392.069
where: short stacking energy: -151.695
Base-Backbone interact. energy: -0.011
local terms energy: -143.487572
where:
bonds (distance) C4'-P energy: -19.303
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -45.764
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -511.479034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.479034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.671332 (E_RNA)
where:
Base-Base interactions energy: -385.732
where: short stacking energy: -145.578
Base-Backbone interact. energy: -0.006
local terms energy: -125.933127
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -18.635
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -40.077
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: 9
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -470.509362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.509362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.321551 (E_RNA)
where:
Base-Base interactions energy: -342.479
where: short stacking energy: -119.702
Base-Backbone interact. energy: 1.707
local terms energy: -130.550490
where:
bonds (distance) C4'-P energy: -21.192
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -13.602
tors. eta vs tors. theta energy: -34.633
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: 1, replica: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -590.914221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.914221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -591.096501 (E_RNA)
where:
Base-Base interactions energy: -425.762
where: short stacking energy: -171.560
Base-Backbone interact. energy: -0.003
local terms energy: -165.331690
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -28.757
tors. eta vs tors. theta energy: -47.777
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: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -571.872317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.872317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.058727 (E_RNA)
where:
Base-Base interactions energy: -421.231
where: short stacking energy: -168.243
Base-Backbone interact. energy: -0.001
local terms energy: -151.557902
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -24.239
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -18.793
tors. eta vs tors. theta energy: -46.112
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -565.889977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.889977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.200699 (E_RNA)
where:
Base-Base interactions energy: -415.548
where: short stacking energy: -165.157
Base-Backbone interact. energy: -0.056
local terms energy: -150.597340
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -23.634
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -46.818
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: 5
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -557.002022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.002022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.335138 (E_RNA)
where:
Base-Base interactions energy: -401.009
where: short stacking energy: -157.973
Base-Backbone interact. energy: -0.009
local terms energy: -156.317101
where:
bonds (distance) C4'-P energy: -27.346
bonds (distance) P-C4' energy: -31.839
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -44.241
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: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -562.036742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.036742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.247817 (E_RNA)
where:
Base-Base interactions energy: -417.682
where: short stacking energy: -165.998
Base-Backbone interact. energy: -0.002
local terms energy: -144.563364
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -26.170
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -45.068
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: 6, replica: 3
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -540.350458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.350458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.770375 (E_RNA)
where:
Base-Base interactions energy: -396.563
where: short stacking energy: -156.420
Base-Backbone interact. energy: -0.170
local terms energy: -144.037684
where:
bonds (distance) C4'-P energy: -21.324
bonds (distance) P-C4' energy: -31.177
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -42.173
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: 2
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -548.748134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.748134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.216116 (E_RNA)
where:
Base-Base interactions energy: -394.347
where: short stacking energy: -153.158
Base-Backbone interact. energy: -0.723
local terms energy: -156.177178
where:
bonds (distance) C4'-P energy: -27.867
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -48.549
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -522.791998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.791998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.147707 (E_RNA)
where:
Base-Base interactions energy: -385.010
where: short stacking energy: -147.522
Base-Backbone interact. energy: -0.020
local terms energy: -138.117633
where:
bonds (distance) C4'-P energy: -20.053
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -42.552
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: 10
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -534.144866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.144866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.461170 (E_RNA)
where:
Base-Base interactions energy: -393.626
where: short stacking energy: -154.033
Base-Backbone interact. energy: -0.021
local terms energy: -141.077523
where:
bonds (distance) C4'-P energy: -18.724
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -46.989
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -480.832978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.832978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.697942 (E_RNA)
where:
Base-Base interactions energy: -358.197
where: short stacking energy: -141.382
Base-Backbone interact. energy: 0.859
local terms energy: -124.359623
where:
bonds (distance) C4'-P energy: -20.190
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -22.517
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -35.453
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: 1, replica: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -585.897842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -585.897842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.367388 (E_RNA)
where:
Base-Base interactions energy: -424.886
where: short stacking energy: -168.605
Base-Backbone interact. energy: -0.041
local terms energy: -161.439941
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -34.731
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -47.047
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: 2, replica: 8
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -577.344669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.344669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.418005 (E_RNA)
where:
Base-Base interactions energy: -428.899
where: short stacking energy: -170.608
Base-Backbone interact. energy: -0.076
local terms energy: -148.442824
where:
bonds (distance) C4'-P energy: -21.938
bonds (distance) P-C4' energy: -30.855
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -572.354004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.354004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.746938 (E_RNA)
where:
Base-Base interactions energy: -410.533
where: short stacking energy: -161.100
Base-Backbone interact. energy: -0.281
local terms energy: -161.933716
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -25.710
tors. eta vs tors. theta energy: -48.383
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: 5
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -558.737354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.737354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.823724 (E_RNA)
where:
Base-Base interactions energy: -404.571
where: short stacking energy: -156.817
Base-Backbone interact. energy: -0.041
local terms energy: -154.211908
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -46.603
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: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -556.131130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.131130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.438264 (E_RNA)
where:
Base-Base interactions energy: -403.753
where: short stacking energy: -165.562
Base-Backbone interact. energy: -0.914
local terms energy: -151.771449
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -50.322
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: 2
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -554.407028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.407028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.156604 (E_RNA)
where:
Base-Base interactions energy: -400.030
where: short stacking energy: -156.719
Base-Backbone interact. energy: -0.593
local terms energy: -154.534385
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -27.949
flat angles C4'-P-C4' energy: -29.798
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -50.132
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: 7, replica: 3
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -534.413175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.413175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.783776 (E_RNA)
where:
Base-Base interactions energy: -404.792
where: short stacking energy: -156.281
Base-Backbone interact. energy: -0.100
local terms energy: -129.891738
where:
bonds (distance) C4'-P energy: -14.769
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -528.685973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.685973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.774077 (E_RNA)
where:
Base-Base interactions energy: -382.718
where: short stacking energy: -147.696
Base-Backbone interact. energy: -0.026
local terms energy: -147.185532
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -31.268
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -526.779484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.779484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.084861 (E_RNA)
where:
Base-Base interactions energy: -385.853
where: short stacking energy: -148.553
Base-Backbone interact. energy: -0.005
local terms energy: -141.446924
where:
bonds (distance) C4'-P energy: -24.234
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -438.771136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.771136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.975537 (E_RNA)
where:
Base-Base interactions energy: -330.224
where: short stacking energy: -118.421
Base-Backbone interact. energy: 0.522
local terms energy: -111.273238
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -18.442
flat angles C4'-P-C4' energy: -20.569
flat angles P-C4'-P energy: -18.344
tors. eta vs tors. theta energy: -29.916
Dist. restrs. and SS energy: 2.204 (S_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: 426
Temperature: 0.900000
Total energy: -587.994073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.994073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.085641 (E_RNA)
where:
Base-Base interactions energy: -422.085
where: short stacking energy: -169.866
Base-Backbone interact. energy: -0.003
local terms energy: -165.997714
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -51.258
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: 7
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -587.961136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.961136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.208142 (E_RNA)
where:
Base-Base interactions energy: -434.329
where: short stacking energy: -176.838
Base-Backbone interact. energy: -0.000
local terms energy: -153.878393
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -25.810
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -49.862
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: 426
Temperature: 1.000000
Total energy: -580.056762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.056762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.283230 (E_RNA)
where:
Base-Base interactions energy: -419.440
where: short stacking energy: -168.469
Base-Backbone interact. energy: -0.003
local terms energy: -160.840282
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -48.774
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: 4, replica: 5
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -558.944910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.944910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.055128 (E_RNA)
where:
Base-Base interactions energy: -411.279
where: short stacking energy: -158.260
Base-Backbone interact. energy: -0.203
local terms energy: -147.573326
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -32.828
flat angles P-C4'-P energy: -20.389
tors. eta vs tors. theta energy: -42.636
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: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -567.593856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.593856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.763652 (E_RNA)
where:
Base-Base interactions energy: -408.288
where: short stacking energy: -161.770
Base-Backbone interact. energy: -0.019
local terms energy: -160.227777
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -31.184
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -45.988
Dist. restrs. and SS energy: 0.170 (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: 6
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -541.235020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.235020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.640390 (E_RNA)
where:
Base-Base interactions energy: -400.190
where: short stacking energy: -158.831
Base-Backbone interact. energy: 1.195
local terms energy: -142.645867
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -20.080
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -20.075
tors. eta vs tors. theta energy: -46.062
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: 7, replica: 10
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -555.403139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.403139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.625989 (E_RNA)
where:
Base-Base interactions energy: -406.116
where: short stacking energy: -160.909
Base-Backbone interact. energy: -0.243
local terms energy: -149.267059
where:
bonds (distance) C4'-P energy: -20.423
bonds (distance) P-C4' energy: -22.206
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -26.705
tors. eta vs tors. theta energy: -46.503
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: 3
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -522.070540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.070540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.369976 (E_RNA)
where:
Base-Base interactions energy: -375.584
where: short stacking energy: -142.006
Base-Backbone interact. energy: 0.374
local terms energy: -147.159400
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -44.910
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: 9, replica: 1
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -532.454271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.454271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.712308 (E_RNA)
where:
Base-Base interactions energy: -398.887
where: short stacking energy: -153.924
Base-Backbone interact. energy: -0.262
local terms energy: -133.977609
where:
bonds (distance) C4'-P energy: -17.798
bonds (distance) P-C4' energy: -19.678
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -18.204
tors. eta vs tors. theta energy: -46.224
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -461.460247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.460247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.634233 (E_RNA)
where:
Base-Base interactions energy: -356.018
where: short stacking energy: -136.355
Base-Backbone interact. energy: 1.119
local terms energy: -110.734530
where:
bonds (distance) C4'-P energy: -18.629
bonds (distance) P-C4' energy: -15.159
flat angles C4'-P-C4' energy: -23.408
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -33.996
Dist. restrs. and SS energy: 4.174 (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: 8
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -586.282911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -586.282911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -586.468824 (E_RNA)
where:
Base-Base interactions energy: -422.976
where: short stacking energy: -165.300
Base-Backbone interact. energy: -0.004
local terms energy: -163.489069
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -26.414
tors. eta vs tors. theta energy: -50.337
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: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -576.574749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.574749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.894461 (E_RNA)
where:
Base-Base interactions energy: -415.989
where: short stacking energy: -164.831
Base-Backbone interact. energy: 1.093
local terms energy: -161.997653
where:
bonds (distance) C4'-P energy: -30.049
bonds (distance) P-C4' energy: -29.755
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -49.559
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: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -579.398420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.398420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.441707 (E_RNA)
where:
Base-Base interactions energy: -421.325
where: short stacking energy: -163.586
Base-Backbone interact. energy: -0.575
local terms energy: -157.541777
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -34.498
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -48.051
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: 427
Temperature: 1.050000
Total energy: -560.871903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.871903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.087694 (E_RNA)
where:
Base-Base interactions energy: -406.323
where: short stacking energy: -156.584
Base-Backbone interact. energy: -0.004
local terms energy: -155.331140
where:
bonds (distance) C4'-P energy: -20.885
bonds (distance) P-C4' energy: -31.917
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -24.247
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -564.533407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.533407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.651372 (E_RNA)
where:
Base-Base interactions energy: -413.896
where: short stacking energy: -159.194
Base-Backbone interact. energy: -0.002
local terms energy: -150.753498
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -30.555
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -43.876
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -552.251705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.251705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.750520 (E_RNA)
where:
Base-Base interactions energy: -398.165
where: short stacking energy: -162.916
Base-Backbone interact. energy: -0.173
local terms energy: -154.412559
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -47.115
Dist. restrs. and SS energy: 0.499 (S_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: 427
Temperature: 1.200000
Total energy: -541.774236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.774236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.768918 (E_RNA)
where:
Base-Base interactions energy: -400.000
where: short stacking energy: -161.140
Base-Backbone interact. energy: 0.042
local terms energy: -142.811135
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -23.251
flat angles C4'-P-C4' energy: -28.693
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -43.430
Dist. restrs. and SS energy: 0.995 (S_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: 427
Temperature: 1.250000
Total energy: -535.791558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.791558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.919746 (E_RNA)
where:
Base-Base interactions energy: -393.151
where: short stacking energy: -149.188
Base-Backbone interact. energy: 0.304
local terms energy: -143.073166
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -45.495
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: 1
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -526.906191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.906191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.131782 (E_RNA)
where:
Base-Base interactions energy: -400.162
where: short stacking energy: -155.760
Base-Backbone interact. energy: -0.003
local terms energy: -126.967188
where:
bonds (distance) C4'-P energy: -15.480
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -25.934
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -45.023
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -429.929887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.929887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.607513 (E_RNA)
where:
Base-Base interactions energy: -321.411
where: short stacking energy: -118.148
Base-Backbone interact. energy: 0.096
local terms energy: -110.292580
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -18.084
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -32.903
Dist. restrs. and SS energy: 1.678 (S_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: 428
Temperature: 0.900000
Total energy: -589.766923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.766923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -590.386033 (E_RNA)
where:
Base-Base interactions energy: -422.014
where: short stacking energy: -164.200
Base-Backbone interact. energy: -0.157
local terms energy: -168.215009
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -32.986
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -49.933
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: 2, replica: 8
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -576.363332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.363332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.553911 (E_RNA)
where:
Base-Base interactions energy: -421.092
where: short stacking energy: -167.265
Base-Backbone interact. energy: -0.006
local terms energy: -155.455238
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -47.593
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: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -570.640289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.640289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.828071 (E_RNA)
where:
Base-Base interactions energy: -418.139
where: short stacking energy: -163.612
Base-Backbone interact. energy: 2.866
local terms energy: -155.554923
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -50.832
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: 7
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -576.311618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.311618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.487924 (E_RNA)
where:
Base-Base interactions energy: -414.080
where: short stacking energy: -164.395
Base-Backbone interact. energy: -0.001
local terms energy: -162.407166
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -28.150
flat angles C4'-P-C4' energy: -34.391
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -49.653
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: 428
Temperature: 1.100000
Total energy: -559.791659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.791659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.912630 (E_RNA)
where:
Base-Base interactions energy: -412.692
where: short stacking energy: -164.136
Base-Backbone interact. energy: -0.001
local terms energy: -147.220158
where:
bonds (distance) C4'-P energy: -15.482
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -48.462
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -542.799898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.264094 (E_RNA)
where:
Base-Base interactions energy: -396.683
where: short stacking energy: -151.166
Base-Backbone interact. energy: -0.037
local terms energy: -146.544309
where:
bonds (distance) C4'-P energy: -21.969
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -44.362
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: 7, replica: 6
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -533.089479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.089479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.463834 (E_RNA)
where:
Base-Base interactions energy: -395.773
where: short stacking energy: -151.648
Base-Backbone interact. energy: 1.371
local terms energy: -139.252964
where:
bonds (distance) C4'-P energy: -19.751
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -24.663
flat angles P-C4'-P energy: -25.708
tors. eta vs tors. theta energy: -45.567
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -519.813036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.813036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.018063 (E_RNA)
where:
Base-Base interactions energy: -387.020
where: short stacking energy: -148.794
Base-Backbone interact. energy: 2.130
local terms energy: -135.264502
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -22.135
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -18.215
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 0.205 (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: 1
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -530.814636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.814636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.543705 (E_RNA)
where:
Base-Base interactions energy: -385.808
where: short stacking energy: -146.588
Base-Backbone interact. energy: -0.003
local terms energy: -145.732319
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -25.525
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -47.428
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: 10, replica: 9
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -457.192221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.192221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.478513 (E_RNA)
where:
Base-Base interactions energy: -328.581
where: short stacking energy: -118.927
Base-Backbone interact. energy: -1.007
local terms energy: -128.890651
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -35.096
Dist. restrs. and SS energy: 1.286 (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: 4
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -581.113859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.113859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.163973 (E_RNA)
where:
Base-Base interactions energy: -422.055
where: short stacking energy: -160.740
Base-Backbone interact. energy: -0.003
local terms energy: -159.105871
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -27.867
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -26.363
tors. eta vs tors. theta energy: -45.798
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: 2, replica: 8
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -573.909591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.909591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.119396 (E_RNA)
where:
Base-Base interactions energy: -423.841
where: short stacking energy: -162.597
Base-Backbone interact. energy: -0.001
local terms energy: -150.277935
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -21.967
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -47.176
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: 2
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -573.899003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.899003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.199730 (E_RNA)
where:
Base-Base interactions energy: -414.557
where: short stacking energy: -164.967
Base-Backbone interact. energy: -0.002
local terms energy: -160.067165
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -27.103
flat angles C4'-P-C4' energy: -36.474
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -46.333
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -574.542829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.542829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.162681 (E_RNA)
where:
Base-Base interactions energy: -415.941
where: short stacking energy: -167.862
Base-Backbone interact. energy: -0.043
local terms energy: -160.102304
where:
bonds (distance) C4'-P energy: -26.755
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -558.003713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.003713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.242829 (E_RNA)
where:
Base-Base interactions energy: -409.190
where: short stacking energy: -160.061
Base-Backbone interact. energy: -0.638
local terms energy: -148.414946
where:
bonds (distance) C4'-P energy: -25.634
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -46.765
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: 6
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -548.381632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.381632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.589016 (E_RNA)
where:
Base-Base interactions energy: -400.520
where: short stacking energy: -152.803
Base-Backbone interact. energy: -0.240
local terms energy: -148.536887
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -30.741
flat angles C4'-P-C4' energy: -30.649
flat angles P-C4'-P energy: -22.704
tors. eta vs tors. theta energy: -45.692
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -537.723832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.723832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.904863 (E_RNA)
where:
Base-Base interactions energy: -393.770
where: short stacking energy: -151.183
Base-Backbone interact. energy: -0.074
local terms energy: -144.060831
where:
bonds (distance) C4'-P energy: -22.443
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: -42.622
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: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -545.800961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.262791 (E_RNA)
where:
Base-Base interactions energy: -399.169
where: short stacking energy: -156.157
Base-Backbone interact. energy: -0.125
local terms energy: -146.969229
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -32.558
flat angles P-C4'-P energy: -21.065
tors. eta vs tors. theta energy: -43.192
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: 429
Temperature: 1.300000
Total energy: -517.812698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.812698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.239062 (E_RNA)
where:
Base-Base interactions energy: -375.545
where: short stacking energy: -143.467
Base-Backbone interact. energy: -0.029
local terms energy: -142.665849
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -44.073
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: 9
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -455.634614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.122812 (E_RNA)
where:
Base-Base interactions energy: -345.736
where: short stacking energy: -128.687
Base-Backbone interact. energy: 1.637
local terms energy: -113.023507
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -23.260
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -38.124
Dist. restrs. and SS energy: 1.488 (S_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: 430
Temperature: 0.900000
Total energy: -596.901221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -596.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.114105 (E_RNA)
where:
Base-Base interactions energy: -427.420
where: short stacking energy: -166.314
Base-Backbone interact. energy: -0.278
local terms energy: -169.416756
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -49.925
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: 8
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -570.100714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.100714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.478171 (E_RNA)
where:
Base-Base interactions energy: -418.589
where: short stacking energy: -160.358
Base-Backbone interact. energy: -0.044
local terms energy: -151.845157
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -24.111
tors. eta vs tors. theta energy: -48.426
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: 3, replica: 7
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -570.649940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.649940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.923037 (E_RNA)
where:
Base-Base interactions energy: -425.404
where: short stacking energy: -169.201
Base-Backbone interact. energy: -0.030
local terms energy: -145.489198
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -21.766
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -49.470
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: 2
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -571.627616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.627616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.835633 (E_RNA)
where:
Base-Base interactions energy: -416.614
where: short stacking energy: -166.087
Base-Backbone interact. energy: -0.002
local terms energy: -155.452752
where:
bonds (distance) C4'-P energy: -29.278
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -22.701
tors. eta vs tors. theta energy: -45.405
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -550.752799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.752799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.875431 (E_RNA)
where:
Base-Base interactions energy: -402.301
where: short stacking energy: -154.090
Base-Backbone interact. energy: -0.007
local terms energy: -148.567218
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -20.805
tors. eta vs tors. theta energy: -47.245
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: 10
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -562.000569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.000569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.235246 (E_RNA)
where:
Base-Base interactions energy: -407.191
where: short stacking energy: -161.083
Base-Backbone interact. energy: -0.001
local terms energy: -155.193262
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -26.396
tors. eta vs tors. theta energy: -47.112
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -536.594419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.594419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.929713 (E_RNA)
where:
Base-Base interactions energy: -395.159
where: short stacking energy: -152.723
Base-Backbone interact. energy: -0.000
local terms energy: -141.770134
where:
bonds (distance) C4'-P energy: -27.386
bonds (distance) P-C4' energy: -22.181
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -17.781
tors. eta vs tors. theta energy: -43.852
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: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -526.309169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.309169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.759242 (E_RNA)
where:
Base-Base interactions energy: -404.193
where: short stacking energy: -156.141
Base-Backbone interact. energy: -0.116
local terms energy: -122.450232
where:
bonds (distance) C4'-P energy: -20.754
bonds (distance) P-C4' energy: -20.964
flat angles C4'-P-C4' energy: -22.148
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -46.152
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: 3
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -518.305466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.831015 (E_RNA)
where:
Base-Base interactions energy: -384.469
where: short stacking energy: -147.113
Base-Backbone interact. energy: -0.010
local terms energy: -134.952076
where:
bonds (distance) C4'-P energy: -11.288
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -45.584
Dist. restrs. and SS energy: 0.526 (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: 9
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -453.902337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.902337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.351325 (E_RNA)
where:
Base-Base interactions energy: -333.033
where: short stacking energy: -119.379
Base-Backbone interact. energy: -0.053
local terms energy: -121.265417
where:
bonds (distance) C4'-P energy: -11.729
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -28.216
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -33.103
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: 1, replica: 4
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -587.010655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.010655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.134551 (E_RNA)
where:
Base-Base interactions energy: -418.443
where: short stacking energy: -165.116
Base-Backbone interact. energy: -0.004
local terms energy: -168.687434
where:
bonds (distance) C4'-P energy: -27.693
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -50.622
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: 2, replica: 7
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -582.429795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.429795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.523210 (E_RNA)
where:
Base-Base interactions energy: -421.123
where: short stacking energy: -163.842
Base-Backbone interact. energy: -0.402
local terms energy: -161.015385
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -26.822
tors. eta vs tors. theta energy: -47.182
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -565.009115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.009115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.390795 (E_RNA)
where:
Base-Base interactions energy: -419.417
where: short stacking energy: -165.333
Base-Backbone interact. energy: -0.002
local terms energy: -145.972013
where:
bonds (distance) C4'-P energy: -23.521
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -45.347
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: 4, replica: 6
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -571.735611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.735611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.061412 (E_RNA)
where:
Base-Base interactions energy: -412.588
where: short stacking energy: -166.306
Base-Backbone interact. energy: -0.199
local terms energy: -159.274339
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -50.499
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: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -562.682277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.682277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.927604 (E_RNA)
where:
Base-Base interactions energy: -411.491
where: short stacking energy: -158.411
Base-Backbone interact. energy: -0.017
local terms energy: -151.418951
where:
bonds (distance) C4'-P energy: -19.521
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -47.744
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: 6, replica: 1
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -542.239740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.239740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.077453 (E_RNA)
where:
Base-Base interactions energy: -401.758
where: short stacking energy: -161.143
Base-Backbone interact. energy: -0.009
local terms energy: -141.310788
where:
bonds (distance) C4'-P energy: -23.665
bonds (distance) P-C4' energy: -23.034
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -44.082
Dist. restrs. and SS energy: 0.838 (S_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: 431
Temperature: 1.200000
Total energy: -542.002061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.002061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.185763 (E_RNA)
where:
Base-Base interactions energy: -395.596
where: short stacking energy: -155.122
Base-Backbone interact. energy: -0.033
local terms energy: -146.557124
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -25.834
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -43.108
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: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -532.934417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.934417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.177610 (E_RNA)
where:
Base-Base interactions energy: -394.931
where: short stacking energy: -154.059
Base-Backbone interact. energy: -0.266
local terms energy: -137.981013
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -28.287
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -40.584
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: 9, replica: 3
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -523.803020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.803020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.464595 (E_RNA)
where:
Base-Base interactions energy: -391.527
where: short stacking energy: -148.976
Base-Backbone interact. energy: 2.470
local terms energy: -135.407353
where:
bonds (distance) C4'-P energy: -18.605
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -43.211
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: 9
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -461.057228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.057228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.786465 (E_RNA)
where:
Base-Base interactions energy: -327.393
where: short stacking energy: -123.688
Base-Backbone interact. energy: 7.632
local terms energy: -143.024525
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -34.763
Dist. restrs. and SS energy: 1.729 (S_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: 432
Temperature: 0.900000
Total energy: -598.241355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.241355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -598.300281 (E_RNA)
where:
Base-Base interactions energy: -434.271
where: short stacking energy: -170.296
Base-Backbone interact. energy: -0.097
local terms energy: -163.932777
where:
bonds (distance) C4'-P energy: -25.708
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -27.121
tors. eta vs tors. theta energy: -50.256
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: 4
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -575.898276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.898276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.977499 (E_RNA)
where:
Base-Base interactions energy: -414.165
where: short stacking energy: -163.771
Base-Backbone interact. energy: -0.002
local terms energy: -161.810548
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -25.345
tors. eta vs tors. theta energy: -44.855
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -571.016214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.016214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.172172 (E_RNA)
where:
Base-Base interactions energy: -414.451
where: short stacking energy: -158.629
Base-Backbone interact. energy: -0.123
local terms energy: -156.597885
where:
bonds (distance) C4'-P energy: -26.440
bonds (distance) P-C4' energy: -27.053
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -50.284
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: 8
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -564.904090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.904090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.313159 (E_RNA)
where:
Base-Base interactions energy: -405.109
where: short stacking energy: -156.345
Base-Backbone interact. energy: -0.088
local terms energy: -160.115971
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -31.124
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -46.292
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: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -557.560723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.560723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.092663 (E_RNA)
where:
Base-Base interactions energy: -414.176
where: short stacking energy: -165.926
Base-Backbone interact. energy: -0.015
local terms energy: -144.741269
where:
bonds (distance) C4'-P energy: -20.195
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -553.224655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.224655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.521735 (E_RNA)
where:
Base-Base interactions energy: -397.128
where: short stacking energy: -149.101
Base-Backbone interact. energy: -0.007
local terms energy: -156.386518
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -24.320
tors. eta vs tors. theta energy: -44.993
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: 5
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -545.132426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.132426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.320697 (E_RNA)
where:
Base-Base interactions energy: -389.372
where: short stacking energy: -148.071
Base-Backbone interact. energy: -0.468
local terms energy: -155.480820
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -41.644
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: 8, replica: 10
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -539.362982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.362982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.570611 (E_RNA)
where:
Base-Base interactions energy: -403.107
where: short stacking energy: -154.794
Base-Backbone interact. energy: -0.002
local terms energy: -136.514399
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -30.427
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -42.853
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -528.389483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.389483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.770142 (E_RNA)
where:
Base-Base interactions energy: -383.223
where: short stacking energy: -147.751
Base-Backbone interact. energy: -0.022
local terms energy: -145.548635
where:
bonds (distance) C4'-P energy: -21.820
bonds (distance) P-C4' energy: -25.284
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -44.146
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -475.095866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.095866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.238130 (E_RNA)
where:
Base-Base interactions energy: -357.890
where: short stacking energy: -136.252
Base-Backbone interact. energy: -0.643
local terms energy: -117.704837
where:
bonds (distance) C4'-P energy: -21.261
bonds (distance) P-C4' energy: -24.529
flat angles C4'-P-C4' energy: -20.334
flat angles P-C4'-P energy: -16.867
tors. eta vs tors. theta energy: -34.713
Dist. restrs. and SS energy: 1.142 (S_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: 433
Temperature: 0.900000
Total energy: -588.368066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.368066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.674019 (E_RNA)
where:
Base-Base interactions energy: -428.189
where: short stacking energy: -167.040
Base-Backbone interact. energy: -0.001
local terms energy: -160.484280
where:
bonds (distance) C4'-P energy: -32.296
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -49.125
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: 4
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -588.788250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.788250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.999651 (E_RNA)
where:
Base-Base interactions energy: -425.684
where: short stacking energy: -166.717
Base-Backbone interact. energy: -0.001
local terms energy: -163.314891
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -35.822
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -51.981
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: 3, replica: 6
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -570.469486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.469486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.720747 (E_RNA)
where:
Base-Base interactions energy: -412.778
where: short stacking energy: -162.312
Base-Backbone interact. energy: -0.001
local terms energy: -157.941921
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -48.675
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: 2
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -567.056485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.056485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.178332 (E_RNA)
where:
Base-Base interactions energy: -409.125
where: short stacking energy: -161.119
Base-Backbone interact. energy: -0.022
local terms energy: -159.091570
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -31.300
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -49.949
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -560.446293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.446293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.806772 (E_RNA)
where:
Base-Base interactions energy: -413.148
where: short stacking energy: -163.516
Base-Backbone interact. energy: -0.043
local terms energy: -147.615767
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -24.967
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -47.925
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: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -545.397484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.397484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.900983 (E_RNA)
where:
Base-Base interactions energy: -403.491
where: short stacking energy: -147.598
Base-Backbone interact. energy: 0.240
local terms energy: -142.650104
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -32.171
flat angles C4'-P-C4' energy: -29.256
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -40.513
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: 7, replica: 1
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -541.229180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.229180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.435383 (E_RNA)
where:
Base-Base interactions energy: -399.428
where: short stacking energy: -154.260
Base-Backbone interact. energy: -0.003
local terms energy: -142.005053
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -47.982
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: 3
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -533.999268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.999268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.413547 (E_RNA)
where:
Base-Base interactions energy: -387.453
where: short stacking energy: -150.739
Base-Backbone interact. energy: -0.167
local terms energy: -146.794068
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -27.058
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -43.674
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: 9, replica: 10
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -541.859389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.859389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.223600 (E_RNA)
where:
Base-Base interactions energy: -397.934
where: short stacking energy: -159.048
Base-Backbone interact. energy: -0.013
local terms energy: -144.276162
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -45.088
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: 9
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -467.807021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.807021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.715139 (E_RNA)
where:
Base-Base interactions energy: -344.507
where: short stacking energy: -125.478
Base-Backbone interact. energy: -0.609
local terms energy: -123.598970
where:
bonds (distance) C4'-P energy: -21.490
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -25.946
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -33.322
Dist. restrs. and SS energy: 0.908 (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: 434
Temperature: 0.900000
Total energy: -589.012790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.012790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.174045 (E_RNA)
where:
Base-Base interactions energy: -424.827
where: short stacking energy: -167.259
Base-Backbone interact. energy: -0.010
local terms energy: -164.336994
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -23.776
tors. eta vs tors. theta energy: -47.569
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: 434
Temperature: 0.950000
Total energy: -573.461693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.461693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.788187 (E_RNA)
where:
Base-Base interactions energy: -416.318
where: short stacking energy: -167.622
Base-Backbone interact. energy: -0.017
local terms energy: -157.453978
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -21.919
flat angles C4'-P-C4' energy: -35.135
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -48.546
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: 2
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -579.766044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.766044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.322393 (E_RNA)
where:
Base-Base interactions energy: -411.044
where: short stacking energy: -163.865
Base-Backbone interact. energy: -0.051
local terms energy: -169.548784
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -25.907
tors. eta vs tors. theta energy: -51.897
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -553.840313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.840313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.208684 (E_RNA)
where:
Base-Base interactions energy: -407.078
where: short stacking energy: -160.754
Base-Backbone interact. energy: -0.063
local terms energy: -147.067567
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -28.477
flat angles P-C4'-P energy: -25.264
tors. eta vs tors. theta energy: -48.607
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: 8
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -544.164334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.164334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.937055 (E_RNA)
where:
Base-Base interactions energy: -397.023
where: short stacking energy: -154.635
Base-Backbone interact. energy: -0.128
local terms energy: -147.785871
where:
bonds (distance) C4'-P energy: -24.594
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -45.538
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: 5
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -545.110543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.110543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.259730 (E_RNA)
where:
Base-Base interactions energy: -402.431
where: short stacking energy: -154.842
Base-Backbone interact. energy: -0.001
local terms energy: -142.827324
where:
bonds (distance) C4'-P energy: -18.483
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -26.995
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -46.459
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: 7, replica: 1
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -547.986839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.198162 (E_RNA)
where:
Base-Base interactions energy: -399.185
where: short stacking energy: -159.954
Base-Backbone interact. energy: -0.524
local terms energy: -148.489137
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -25.796
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -46.753
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: 3
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -536.930100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.930100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.029520 (E_RNA)
where:
Base-Base interactions energy: -398.345
where: short stacking energy: -152.569
Base-Backbone interact. energy: -0.157
local terms energy: -138.526818
where:
bonds (distance) C4'-P energy: -18.998
bonds (distance) P-C4' energy: -22.758
flat angles C4'-P-C4' energy: -24.954
flat angles P-C4'-P energy: -20.701
tors. eta vs tors. theta energy: -51.115
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: 9, replica: 10
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -538.045119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.045119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.295217 (E_RNA)
where:
Base-Base interactions energy: -404.602
where: short stacking energy: -163.269
Base-Backbone interact. energy: -0.325
local terms energy: -133.368653
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -46.869
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: 10, replica: 9
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -486.715356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.715356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.685082 (E_RNA)
where:
Base-Base interactions energy: -353.684
where: short stacking energy: -133.114
Base-Backbone interact. energy: 0.900
local terms energy: -134.900791
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -25.014
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -36.684
Dist. restrs. and SS energy: 0.970 (S_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: 435
Temperature: 0.900000
Total energy: -592.621271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.621271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.964266 (E_RNA)
where:
Base-Base interactions energy: -428.001
where: short stacking energy: -174.226
Base-Backbone interact. energy: -0.034
local terms energy: -164.928791
where:
bonds (distance) C4'-P energy: -29.190
bonds (distance) P-C4' energy: -25.215
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -49.835
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: 435
Temperature: 0.950000
Total energy: -573.658908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.658908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.730549 (E_RNA)
where:
Base-Base interactions energy: -420.576
where: short stacking energy: -161.537
Base-Backbone interact. energy: -0.001
local terms energy: -153.153873
where:
bonds (distance) C4'-P energy: -30.844
bonds (distance) P-C4' energy: -20.559
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -47.015
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -569.809022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.809022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.036563 (E_RNA)
where:
Base-Base interactions energy: -412.708
where: short stacking energy: -164.139
Base-Backbone interact. energy: -0.024
local terms energy: -157.304273
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -26.197
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -49.034
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -559.756766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.756766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.974347 (E_RNA)
where:
Base-Base interactions energy: -409.901
where: short stacking energy: -163.437
Base-Backbone interact. energy: -0.452
local terms energy: -150.304518
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -45.164
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -554.786747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.786747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.933742 (E_RNA)
where:
Base-Base interactions energy: -405.777
where: short stacking energy: -160.685
Base-Backbone interact. energy: -0.002
local terms energy: -149.154517
where:
bonds (distance) C4'-P energy: -20.701
bonds (distance) P-C4' energy: -22.547
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -25.063
tors. eta vs tors. theta energy: -48.519
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: 435
Temperature: 1.150000
Total energy: -544.816460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.816460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.080383 (E_RNA)
where:
Base-Base interactions energy: -398.414
where: short stacking energy: -157.164
Base-Backbone interact. energy: -0.201
local terms energy: -146.466115
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -24.905
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -44.561
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: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -534.797177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.797177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.027031 (E_RNA)
where:
Base-Base interactions energy: -397.700
where: short stacking energy: -149.476
Base-Backbone interact. energy: 0.108
local terms energy: -137.434590
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -41.371
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: 3
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -531.909799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.909799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.387181 (E_RNA)
where:
Base-Base interactions energy: -400.895
where: short stacking energy: -161.419
Base-Backbone interact. energy: -0.006
local terms energy: -131.485994
where:
bonds (distance) C4'-P energy: -17.077
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -27.099
flat angles P-C4'-P energy: -15.481
tors. eta vs tors. theta energy: -43.425
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: 9, replica: 10
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -520.395673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.395673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.680584 (E_RNA)
where:
Base-Base interactions energy: -381.882
where: short stacking energy: -149.312
Base-Backbone interact. energy: -0.207
local terms energy: -138.590887
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -23.800
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -43.654
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: 10, replica: 9
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -467.608876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.608876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.498614 (E_RNA)
where:
Base-Base interactions energy: -353.479
where: short stacking energy: -126.798
Base-Backbone interact. energy: 5.873
local terms energy: -120.892807
where:
bonds (distance) C4'-P energy: -19.595
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -25.268
flat angles P-C4'-P energy: -16.505
tors. eta vs tors. theta energy: -32.181
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: 2
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -588.555912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.555912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.703315 (E_RNA)
where:
Base-Base interactions energy: -425.697
where: short stacking energy: -168.969
Base-Backbone interact. energy: -0.006
local terms energy: -163.000388
where:
bonds (distance) C4'-P energy: -24.274
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -52.932
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: 2, replica: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -588.527149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.527149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.814085 (E_RNA)
where:
Base-Base interactions energy: -421.969
where: short stacking energy: -170.105
Base-Backbone interact. energy: -0.493
local terms energy: -166.352083
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -35.985
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -50.346
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: 3, replica: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -560.798669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.798669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.896725 (E_RNA)
where:
Base-Base interactions energy: -408.769
where: short stacking energy: -156.265
Base-Backbone interact. energy: -0.001
local terms energy: -152.823246
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -21.253
tors. eta vs tors. theta energy: -48.956
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -566.749274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.749274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.111233 (E_RNA)
where:
Base-Base interactions energy: -413.367
where: short stacking energy: -163.358
Base-Backbone interact. energy: -0.325
local terms energy: -154.482980
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -50.215
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -550.774474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.774474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.208512 (E_RNA)
where:
Base-Base interactions energy: -393.899
where: short stacking energy: -156.259
Base-Backbone interact. energy: -0.073
local terms energy: -157.236816
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -44.050
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: 6, replica: 6
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -550.789825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.789825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.972118 (E_RNA)
where:
Base-Base interactions energy: -409.436
where: short stacking energy: -155.310
Base-Backbone interact. energy: -0.038
local terms energy: -141.497568
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -44.320
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: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -543.484912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.484912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.763487 (E_RNA)
where:
Base-Base interactions energy: -400.785
where: short stacking energy: -150.230
Base-Backbone interact. energy: -0.025
local terms energy: -142.953383
where:
bonds (distance) C4'-P energy: -19.280
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -43.743
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: 8, replica: 3
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -537.208321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.208321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.437354 (E_RNA)
where:
Base-Base interactions energy: -393.354
where: short stacking energy: -149.529
Base-Backbone interact. energy: -0.003
local terms energy: -144.079600
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -22.366
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -45.374
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: 9
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -474.752815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.752815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.838717 (E_RNA)
where:
Base-Base interactions energy: -341.365
where: short stacking energy: -121.589
Base-Backbone interact. energy: 0.363
local terms energy: -134.837197
where:
bonds (distance) C4'-P energy: -22.422
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -36.029
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: 10, replica: 10
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -514.037405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.037405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.639873 (E_RNA)
where:
Base-Base interactions energy: -384.069
where: short stacking energy: -152.443
Base-Backbone interact. energy: -0.001
local terms energy: -133.464350
where:
bonds (distance) C4'-P energy: -23.878
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -42.258
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.895 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -581.446179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.647582 (E_RNA)
where:
Base-Base interactions energy: -417.604
where: short stacking energy: -166.648
Base-Backbone interact. energy: -0.008
local terms energy: -165.174852
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -36.264
flat angles P-C4'-P energy: -27.674
tors. eta vs tors. theta energy: -49.105
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -579.011657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.227126 (E_RNA)
where:
Base-Base interactions energy: -426.284
where: short stacking energy: -164.047
Base-Backbone interact. energy: -0.008
local terms energy: -153.036487
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -22.328
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -574.540211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.540211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.576479 (E_RNA)
where:
Base-Base interactions energy: -418.259
where: short stacking energy: -161.995
Base-Backbone interact. energy: -0.005
local terms energy: -156.312588
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -48.810
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -561.057952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.057952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.190645 (E_RNA)
where:
Base-Base interactions energy: -411.331
where: short stacking energy: -162.992
Base-Backbone interact. energy: -0.147
local terms energy: -149.712343
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -45.149
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: 8
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -547.225345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.225345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.377320 (E_RNA)
where:
Base-Base interactions energy: -399.099
where: short stacking energy: -153.168
Base-Backbone interact. energy: -0.094
local terms energy: -148.184670
where:
bonds (distance) C4'-P energy: -22.389
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -28.611
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -44.645
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -541.465156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.465156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.847572 (E_RNA)
where:
Base-Base interactions energy: -393.369
where: short stacking energy: -152.479
Base-Backbone interact. energy: -0.814
local terms energy: -147.664589
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -25.190
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -44.761
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: 6
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -540.965764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.965764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.555577 (E_RNA)
where:
Base-Base interactions energy: -401.535
where: short stacking energy: -155.205
Base-Backbone interact. energy: -0.006
local terms energy: -140.186418
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -18.227
tors. eta vs tors. theta energy: -45.427
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -525.659594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.659594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.339232 (E_RNA)
where:
Base-Base interactions energy: -386.401
where: short stacking energy: -150.735
Base-Backbone interact. energy: -0.195
local terms energy: -139.743315
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -27.610
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -43.247
Dist. restrs. and SS energy: 0.680 (S_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: 437
Temperature: 1.300000
Total energy: -461.352202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.352202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.599594 (E_RNA)
where:
Base-Base interactions energy: -340.335
where: short stacking energy: -129.669
Base-Backbone interact. energy: 0.004
local terms energy: -126.268824
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -33.882
Dist. restrs. and SS energy: 5.247 (S_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: -511.561637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.561637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.177863 (E_RNA)
where:
Base-Base interactions energy: -394.657
where: short stacking energy: -160.007
Base-Backbone interact. energy: -0.152
local terms energy: -117.368636
where:
bonds (distance) C4'-P energy: -23.641
bonds (distance) P-C4' energy: -14.454
flat angles C4'-P-C4' energy: -25.096
flat angles P-C4'-P energy: -9.428
tors. eta vs tors. theta energy: -44.749
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: 1, replica: 4
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -592.826488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -592.826488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -592.935416 (E_RNA)
where:
Base-Base interactions energy: -433.825
where: short stacking energy: -173.265
Base-Backbone interact. energy: -0.044
local terms energy: -159.066128
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -50.985
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: 2
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -578.593247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.593247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.966746 (E_RNA)
where:
Base-Base interactions energy: -423.593
where: short stacking energy: -165.594
Base-Backbone interact. energy: -0.002
local terms energy: -155.754907
where:
bonds (distance) C4'-P energy: -26.663
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -36.052
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -48.141
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -571.316860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.316860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.784440 (E_RNA)
where:
Base-Base interactions energy: -413.218
where: short stacking energy: -162.686
Base-Backbone interact. energy: -0.414
local terms energy: -158.153372
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -22.993
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -28.061
tors. eta vs tors. theta energy: -45.615
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: 4, replica: 1
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -570.371320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.371320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.427099 (E_RNA)
where:
Base-Base interactions energy: -408.091
where: short stacking energy: -157.847
Base-Backbone interact. energy: -0.211
local terms energy: -162.124298
where:
bonds (distance) C4'-P energy: -29.737
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -48.273
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: 5, replica: 5
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -561.965713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.965713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.125910 (E_RNA)
where:
Base-Base interactions energy: -414.214
where: short stacking energy: -170.648
Base-Backbone interact. energy: -0.177
local terms energy: -147.734870
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -22.937
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -46.808
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: 6, replica: 8
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -542.835966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.835966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.286494 (E_RNA)
where:
Base-Base interactions energy: -397.592
where: short stacking energy: -151.870
Base-Backbone interact. energy: 0.365
local terms energy: -147.007632
where:
bonds (distance) C4'-P energy: -30.634
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -26.348
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -41.832
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -547.006884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.006884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.347752 (E_RNA)
where:
Base-Base interactions energy: -399.111
where: short stacking energy: -151.647
Base-Backbone interact. energy: -0.009
local terms energy: -148.227594
where:
bonds (distance) C4'-P energy: -24.420
bonds (distance) P-C4' energy: -26.493
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -45.775
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: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -528.686713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.686713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.172908 (E_RNA)
where:
Base-Base interactions energy: -390.570
where: short stacking energy: -149.074
Base-Backbone interact. energy: -0.184
local terms energy: -138.418390
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -39.529
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: 9, replica: 10
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -507.644427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.644427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.104446 (E_RNA)
where:
Base-Base interactions energy: -376.181
where: short stacking energy: -146.275
Base-Backbone interact. energy: -0.226
local terms energy: -132.375367
where:
bonds (distance) C4'-P energy: -17.571
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -39.540
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -452.953685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.953685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.904016 (E_RNA)
where:
Base-Base interactions energy: -339.834
where: short stacking energy: -126.643
Base-Backbone interact. energy: 0.536
local terms energy: -115.605663
where:
bonds (distance) C4'-P energy: -22.724
bonds (distance) P-C4' energy: -21.607
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -32.056
Dist. restrs. and SS energy: 1.950 (S_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: 439
Temperature: 0.900000
Total energy: -587.953783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.953783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.370129 (E_RNA)
where:
Base-Base interactions energy: -428.040
where: short stacking energy: -168.920
Base-Backbone interact. energy: -0.002
local terms energy: -160.533196
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -48.205
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -588.792323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.792323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -589.033056 (E_RNA)
where:
Base-Base interactions energy: -429.252
where: short stacking energy: -171.901
Base-Backbone interact. energy: -0.300
local terms energy: -159.481151
where:
bonds (distance) C4'-P energy: -23.094
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -33.774
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -48.392
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: 7
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -581.440563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.440563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.648937 (E_RNA)
where:
Base-Base interactions energy: -414.140
where: short stacking energy: -161.044
Base-Backbone interact. energy: -0.248
local terms energy: -167.270721
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -49.081
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -570.453124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.453124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.536802 (E_RNA)
where:
Base-Base interactions energy: -416.142
where: short stacking energy: -164.075
Base-Backbone interact. energy: -0.001
local terms energy: -154.393850
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -46.001
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: 1
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -566.935621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.935621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.504192 (E_RNA)
where:
Base-Base interactions energy: -414.339
where: short stacking energy: -162.790
Base-Backbone interact. energy: -0.290
local terms energy: -152.875437
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -25.808
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -50.421
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: 6, replica: 3
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -544.748467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.748467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.834511 (E_RNA)
where:
Base-Base interactions energy: -394.192
where: short stacking energy: -150.565
Base-Backbone interact. energy: -0.584
local terms energy: -150.058039
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -26.902
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -44.011
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -544.539266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.539266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.842545 (E_RNA)
where:
Base-Base interactions energy: -407.270
where: short stacking energy: -157.127
Base-Backbone interact. energy: -0.333
local terms energy: -137.239455
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -26.572
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -42.042
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: 10
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -522.857735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.857735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.187814 (E_RNA)
where:
Base-Base interactions energy: -388.479
where: short stacking energy: -150.997
Base-Backbone interact. energy: -0.016
local terms energy: -134.873438
where:
bonds (distance) C4'-P energy: -18.986
bonds (distance) P-C4' energy: -21.800
flat angles C4'-P-C4' energy: -28.567
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -528.604011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.604011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.013410 (E_RNA)
where:
Base-Base interactions energy: -380.801
where: short stacking energy: -145.085
Base-Backbone interact. energy: -0.004
local terms energy: -151.078313
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -44.917
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -443.612932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.612932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.482672 (E_RNA)
where:
Base-Base interactions energy: -332.069
where: short stacking energy: -124.366
Base-Backbone interact. energy: -0.155
local terms energy: -116.259408
where:
bonds (distance) C4'-P energy: -19.525
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -23.221
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -27.189
Dist. restrs. and SS energy: 4.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/ARHGDIB_2-fad26ab1_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 2
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -597.244411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -597.244411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -597.384035 (E_RNA)
where:
Base-Base interactions energy: -431.177
where: short stacking energy: -166.458
Base-Backbone interact. energy: -0.104
local terms energy: -169.436331
where:
bonds (distance) C4'-P energy: -28.280
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -32.290
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -49.536
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.333 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -587.300350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.300350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -587.621714 (E_RNA)
where:
Base-Base interactions energy: -425.048
where: short stacking energy: -169.149
Base-Backbone interact. energy: -0.247
local terms energy: -162.326126
where:
bonds (distance) C4'-P energy: -30.793
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -28.944
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -47.866
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: 3, replica: 7
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -582.803423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -582.803423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -582.937631 (E_RNA)
where:
Base-Base interactions energy: -424.032
where: short stacking energy: -173.082
Base-Backbone interact. energy: -0.054
local terms energy: -158.851981
where:
bonds (distance) C4'-P energy: -25.042
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -28.738
tors. eta vs tors. theta energy: -49.594
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: 440
Temperature: 1.050000
Total energy: -562.609799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.609799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.698606 (E_RNA)
where:
Base-Base interactions energy: -413.951
where: short stacking energy: -164.135
Base-Backbone interact. energy: -0.002
local terms energy: -148.745201
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -30.068
flat angles P-C4'-P energy: -23.398
tors. eta vs tors. theta energy: -45.344
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -553.452368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.452368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.552842 (E_RNA)
where:
Base-Base interactions energy: -401.549
where: short stacking energy: -156.788
Base-Backbone interact. energy: -0.056
local terms energy: -151.948056
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -35.059
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -44.048
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: 3
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -543.595365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.595365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.954318 (E_RNA)
where:
Base-Base interactions energy: -397.293
where: short stacking energy: -156.293
Base-Backbone interact. energy: -0.135
local terms energy: -146.525707
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -32.195
flat angles P-C4'-P energy: -15.751
tors. eta vs tors. theta energy: -48.557
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: 7, replica: 10
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -530.902645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.112789 (E_RNA)
where:
Base-Base interactions energy: -381.446
where: short stacking energy: -150.443
Base-Backbone interact. energy: -0.003
local terms energy: -150.002911
where:
bonds (distance) C4'-P energy: -24.666
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -544.920724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.920724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.172969 (E_RNA)
where:
Base-Base interactions energy: -391.609
where: short stacking energy: -154.085
Base-Backbone interact. energy: -0.190
local terms energy: -153.374218
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -43.208
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: 9, replica: 6
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -525.352630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.352630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.658963 (E_RNA)
where:
Base-Base interactions energy: -384.537
where: short stacking energy: -149.240
Base-Backbone interact. energy: 1.671
local terms energy: -142.793406
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -43.618
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: 10, replica: 9
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -472.598159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.598159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.686752 (E_RNA)
where:
Base-Base interactions energy: -349.983
where: short stacking energy: -131.024
Base-Backbone interact. energy: 3.811
local terms energy: -127.515673
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -21.373
flat angles C4'-P-C4' energy: -29.746
flat angles P-C4'-P energy: -15.407
tors. eta vs tors. theta energy: -36.233
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)